(2-amino-4,5-dimethylthiophen-3-yl)-(4-chlorophenyl)methanone;3-aminooxetane-3-carboxylic acid;4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,3'-oxetane]-7-one;3-(9H-fluoren-9-ylmethoxycarbonylamino)oxetane-3-carboxylic acid;9H-fluoren-9-ylmethyl N-[3-[[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]oxetan-3-yl]carbamate

C86H79Cl3N6O16S3 — CID 160781861

IUPAC(2-amino-4,5-dimethylthiophen-3-yl)-(4-chlorophenyl)methanone;3-aminooxetane-3-carboxylic acid;4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,3'-oxetane]-7-one;3-(9H-fluoren-9-ylmethoxycarbonylamino)oxetane-3-carboxylic acid;9H-fluoren-9-ylmethyl N-[3-[[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]oxetan-3-yl]carbamate
SMILESCc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1C.Cc1sc(NC(=O)C2(NC(=O)OCC3c4ccccc4-c4ccccc43)COC2)c(C(=O)c2ccc(Cl)cc2)c1C.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC1(COC1)C(=O)C2.NC1(C(=O)O)COC1.O=C(NC1(C(=O)O)COC1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H27ClN2O5S.C19H17NO5.C18H16ClNO2S.C13H12ClNOS.C4H7NO3/c1-18-19(2)41-29(27(18)28(36)20-11-13-21(33)14-12-20)34-30(37)32(16-39-17-32)35-31(38)40-15-26-24-9-5-3-7-22(24)23-8-4-6-10-25(23)26;21-17(22)19(10-24-11-19)20-18(23)25-9-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;1-10-11(2)23-14-7-15(21)18(8-22-9-18)20-17(16(10)14)12-3-5-13(19)6-4-12;1-7-8(2)17-13(15)11(7)12(16)9-3-5-10(14)6-4-9;5-4(3(6)7)1-8-2-4/h3-14,26H,15-17H2,1-2H3,(H,34,37)(H,35,38);1-8,16H,9-11H2,(H,20,23)(H,21,22);3-6H,7-9H2,1-2H3;3-6H,15H2,1-2H3;1-2,5H2,(H,6,7)
InChIKeySARLHTDXZXVVDD-UHFFFAOYSA-N
MW1655.16 g/mol
LogP15.25
Rot. Bonds15

About (2-amino-4,5-dimethylthiophen-3-yl)-(4-chlorophenyl)methanone;3-aminooxetane-3-carboxylic acid;4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,3'-oxetane]-7-one;3-(9H-fluoren-9-ylmethoxycarbonylamino)oxetane-3-carboxylic acid;9H-fluoren-9-ylmethyl N-[3-[[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]oxetan-3-yl]carbamate

(2-amino-4,5-dimethylthiophen-3-yl)-(4-chlorophenyl)methanone;3-aminooxetane-3-carboxylic acid;4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,3'-oxetane]-7-one;3-(9H-fluoren-9-ylmethoxycarbonylamino)oxetane-3-carboxylic acid;9H-fluoren-9-ylmethyl N-[3-[[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]oxetan-3-yl]carbamate (PubChem CID 160781861) has the molecular formula C86H79Cl3N6O16S3 and a molecular weight of 1655.16 g/mol. Its IUPAC name is (2-amino-4,5-dimethylthiophen-3-yl)-(4-chlorophenyl)methanone;3-aminooxetane-3-carboxylic acid;4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,3'-oxetane]-7-one;3-(9H-fluoren-9-ylmethoxycarbonylamino)oxetane-3-carboxylic acid;9H-fluoren-9-ylmethyl N-[3-[[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]oxetan-3-yl]carbamate.

Molecular Properties

Compound Name(2-amino-4,5-dimethylthiophen-3-yl)-(4-chlorophenyl)methanone;3-aminooxetane-3-carboxylic acid;4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,3'-oxetane]-7-one;3-(9H-fluoren-9-ylmethoxycarbonylamino)oxetane-3-carboxylic acid;9H-fluoren-9-ylmethyl N-[3-[[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]oxetan-3-yl]carbamate
PubChem CID160781861
Molecular FormulaC86H79Cl3N6O16S3
Molecular Weight1655.16 g/mol
Exact Mass1652.38
IUPAC Name(2-amino-4,5-dimethylthiophen-3-yl)-(4-chlorophenyl)methanone;3-aminooxetane-3-carboxylic acid;4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,3'-oxetane]-7-one;3-(9H-fluoren-9-ylmethoxycarbonylamino)oxetane-3-carboxylic acid;9H-fluoren-9-ylmethyl N-[3-[[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]oxetan-3-yl]carbamate
SMILESCc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1C.Cc1sc(NC(=O)C2(NC(=O)OCC3c4ccccc4-c4ccccc43)COC2)c(C(=O)c2ccc(Cl)cc2)c1C.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC1(COC1)C(=O)C2.NC1(C(=O)O)COC1.O=C(NC1(C(=O)O)COC1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H27ClN2O5S.C19H17NO5.C18H16ClNO2S.C13H12ClNOS.C4H7NO3/c1-18-19(2)41-29(27(18)28(36)20-11-13-21(33)14-12-20)34-30(37)32(16-39-17-32)35-31(38)40-15-26-24-9-5-3-7-22(24)23-8-4-6-10-25(23)26;21-17(22)19(10-24-11-19)20-18(23)25-9-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;1-10-11(2)23-14-7-15(21)18(8-22-9-18)20-17(16(10)14)12-3-5-13(19)6-4-12;1-7-8(2)17-13(15)11(7)12(16)9-3-5-10(14)6-4-9;5-4(3(6)7)1-8-2-4/h3-14,26H,15-17H2,1-2H3,(H,34,37)(H,35,38);1-8,16H,9-11H2,(H,20,23)(H,21,22);3-6H,7-9H2,1-2H3;3-6H,15H2,1-2H3;1-2,5H2,(H,6,7)
InChIKeySARLHTDXZXVVDD-UHFFFAOYSA-N
XLogP15.25
TPSA332.89 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001655.16
LogP ≤ 515.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

Analyze (2-amino-4,5-dimethylthiophen-3-yl)-(4-chlorophenyl)methanone;3-aminooxetane-3-carboxylic acid;4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,3'-oxetane]-7-one;3-(9H-fluoren-9-ylmethoxycarbonylamino)oxetane-3-carboxylic acid;9H-fluoren-9-ylmethyl N-[3-[[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]oxetan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5-dimethylthiophen-3-yl)-(4-chlorophenyl)methanone;3-aminooxetane-3-carboxylic acid;4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,3'-oxetane]-7-one;3-(9H-fluoren-9-ylmethoxycarbonylamino)oxetane-3-carboxylic acid;9H-fluoren-9-ylmethyl N-[3-[[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]oxetan-3-yl]carbamate?
The IUPAC name of (2-amino-4,5-dimethylthiophen-3-yl)-(4-chlorophenyl)methanone;3-aminooxetane-3-carboxylic acid;4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,3'-oxetane]-7-one;3-(9H-fluoren-9-ylmethoxycarbonylamino)oxetane-3-carboxylic acid;9H-fluoren-9-ylmethyl N-[3-[[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]oxetan-3-yl]carbamate (CID 160781861) is (2-amino-4,5-dimethylthiophen-3-yl)-(4-chlorophenyl)methanone;3-aminooxetane-3-carboxylic acid;4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,3'-oxetane]-7-one;3-(9H-fluoren-9-ylmethoxycarbonylamino)oxetane-3-carboxylic acid;9H-fluoren-9-ylmethyl N-[3-[[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]oxetan-3-yl]carbamate.
What is the SMILES notation for (2-amino-4,5-dimethylthiophen-3-yl)-(4-chlorophenyl)methanone;3-aminooxetane-3-carboxylic acid;4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,3'-oxetane]-7-one;3-(9H-fluoren-9-ylmethoxycarbonylamino)oxetane-3-carboxylic acid;9H-fluoren-9-ylmethyl N-[3-[[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]oxetan-3-yl]carbamate?
The canonical SMILES for (2-amino-4,5-dimethylthiophen-3-yl)-(4-chlorophenyl)methanone;3-aminooxetane-3-carboxylic acid;4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,3'-oxetane]-7-one;3-(9H-fluoren-9-ylmethoxycarbonylamino)oxetane-3-carboxylic acid;9H-fluoren-9-ylmethyl N-[3-[[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]oxetan-3-yl]carbamate is Cc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1C.Cc1sc(NC(=O)C2(NC(=O)OCC3c4ccccc4-c4ccccc43)COC2)c(C(=O)c2ccc(Cl)cc2)c1C.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC1(COC1)C(=O)C2.NC1(C(=O)O)COC1.O=C(NC1(C(=O)O)COC1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2-amino-4,5-dimethylthiophen-3-yl)-(4-chlorophenyl)methanone;3-aminooxetane-3-carboxylic acid;4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,3'-oxetane]-7-one;3-(9H-fluoren-9-ylmethoxycarbonylamino)oxetane-3-carboxylic acid;9H-fluoren-9-ylmethyl N-[3-[[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]oxetan-3-yl]carbamate?
The InChIKey is SARLHTDXZXVVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN2O5S.C19H17NO5.C18H16ClNO2S.C13H12ClNOS.C4H7NO3/c1-18-19(2)41-29(27(18)28(36)20-11-13-21(33)14-12-20)34-30(37)32(16-39-17-32)35-31(38)40-15-26-24-9-5-3-7-22(24)23-8-4-6-10-25(23)26;21-17(22)19(10-24-11-19)20-18(23)25-9-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;1-10-11(2)23-14-7-15(21)18(8-22-9-18)20-17(16(10)14)12-3-5-13(19)6-4-12;1-7-8(2)17-13(15)11(7)12(16)9-3-5-10(14)6-4-9;5-4(3(6)7)1-8-2-4/h3-14,26H,15-17H2,1-2H3,(H,34,37)(H,35,38);1-8,16H,9-11H2,(H,20,23)(H,21,22);3-6H,7-9H2,1-2H3;3-6H,15H2,1-2H3;1-2,5H2,(H,6,7).
What are the key properties of (2-amino-4,5-dimethylthiophen-3-yl)-(4-chlorophenyl)methanone;3-aminooxetane-3-carboxylic acid;4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,3'-oxetane]-7-one;3-(9H-fluoren-9-ylmethoxycarbonylamino)oxetane-3-carboxylic acid;9H-fluoren-9-ylmethyl N-[3-[[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]oxetan-3-yl]carbamate?
(2-amino-4,5-dimethylthiophen-3-yl)-(4-chlorophenyl)methanone;3-aminooxetane-3-carboxylic acid;4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,3'-oxetane]-7-one;3-(9H-fluoren-9-ylmethoxycarbonylamino)oxetane-3-carboxylic acid;9H-fluoren-9-ylmethyl N-[3-[[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]oxetan-3-yl]carbamate has a molecular weight of 1655.16 g/mol, XLogP of 15.25, 15 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,5-dimethylthiophen-3-yl)-(4-chlorophenyl)methanone;3-aminooxetane-3-carboxylic acid;4-(4-chlorophenyl)-2,3-dimethylspiro[8H-thieno[3,2-c]azepine-6,3'-oxetane]-7-one;3-(9H-fluoren-9-ylmethoxycarbonylamino)oxetane-3-carboxylic acid;9H-fluoren-9-ylmethyl N-[3-[[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]oxetan-3-yl]carbamate is sourced from PubChem (CID 160781861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).