methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C27H35N3O7S2 — CID 23875547

IUPACmethyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)OC)CCN(C(C)C)C4)cc2)C1
InChIInChI=1S/C27H35N3O7S2/c1-5-37-26(32)19-7-6-13-30(15-19)39(34,35)20-10-8-18(9-11-20)24(31)28-25-23(27(33)36-4)21-12-14-29(17(2)3)16-22(21)38-25/h8-11,17,19H,5-7,12-16H2,1-4H3,(H,28,31)
InChIKeyRMJDRDVUDYXGLG-UHFFFAOYSA-N
MW577.73 g/mol
LogP3.52
Rot. Bonds8

About methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 23875547) has the molecular formula C27H35N3O7S2 and a molecular weight of 577.73 g/mol. Its IUPAC name is methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID23875547
Molecular FormulaC27H35N3O7S2
Molecular Weight577.73 g/mol
Exact Mass577.19
IUPAC Namemethyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)OC)CCN(C(C)C)C4)cc2)C1
InChIInChI=1S/C27H35N3O7S2/c1-5-37-26(32)19-7-6-13-30(15-19)39(34,35)20-10-8-18(9-11-20)24(31)28-25-23(27(33)36-4)21-12-14-29(17(2)3)16-22(21)38-25/h8-11,17,19H,5-7,12-16H2,1-4H3,(H,28,31)
InChIKeyRMJDRDVUDYXGLG-UHFFFAOYSA-N
XLogP3.52
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.73
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 23969349
ethyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 23764831
ethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3273051
ethyl 1-[4-[[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 43951413
methyl N-[2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 5113342
ethyl 2-[[4-(pentan-2-ylsulfamoyl)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 69155617
6-O-ethyl 3-O-methyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16861698
2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-carbamoyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3495907
ethyl N-[2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
CID 4059021
methyl 2-[(4-methylsulfonylbenzoyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989548
ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4996331
2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N,N-diethyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951564

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 23875547) is methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)OC)CCN(C(C)C)C4)cc2)C1.
What is the InChIKey of methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is RMJDRDVUDYXGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O7S2/c1-5-37-26(32)19-7-6-13-30(15-19)39(34,35)20-10-8-18(9-11-20)24(31)28-25-23(27(33)36-4)21-12-14-29(17(2)3)16-22(21)38-25/h8-11,17,19H,5-7,12-16H2,1-4H3,(H,28,31).
What are the key properties of methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 577.73 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 23875547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).