methyl 2-[(2,4-dichlorophenyl)-methylcarbamoyl]-4,5-dihydrothieno[2,3-d][1]benzoxepine-9-carboxylate

C22H17Cl2NO4S — CID 66868562

IUPACmethyl 2-[(2,4-dichlorophenyl)-methylcarbamoyl]-4,5-dihydrothieno[2,3-d][1]benzoxepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)-c1cc(C(=O)N(C)c3ccc(Cl)cc3Cl)sc1CCO2
InChIInChI=1S/C22H17Cl2NO4S/c1-25(17-5-4-13(23)10-16(17)24)21(26)20-11-15-14-9-12(22(27)28-2)3-6-18(14)29-8-7-19(15)30-20/h3-6,9-11H,7-8H2,1-2H3
InChIKeyGRFCUDDSMSPHOP-UHFFFAOYSA-N
MW462.35 g/mol
LogP5.72
Rot. Bonds3

About methyl 2-[(2,4-dichlorophenyl)-methylcarbamoyl]-4,5-dihydrothieno[2,3-d][1]benzoxepine-9-carboxylate

methyl 2-[(2,4-dichlorophenyl)-methylcarbamoyl]-4,5-dihydrothieno[2,3-d][1]benzoxepine-9-carboxylate (PubChem CID 66868562) has the molecular formula C22H17Cl2NO4S and a molecular weight of 462.35 g/mol. Its IUPAC name is methyl 2-[(2,4-dichlorophenyl)-methylcarbamoyl]-4,5-dihydrothieno[2,3-d][1]benzoxepine-9-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,4-dichlorophenyl)-methylcarbamoyl]-4,5-dihydrothieno[2,3-d][1]benzoxepine-9-carboxylate
PubChem CID66868562
Molecular FormulaC22H17Cl2NO4S
Molecular Weight462.35 g/mol
Exact Mass461.03
IUPAC Namemethyl 2-[(2,4-dichlorophenyl)-methylcarbamoyl]-4,5-dihydrothieno[2,3-d][1]benzoxepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)-c1cc(C(=O)N(C)c3ccc(Cl)cc3Cl)sc1CCO2
InChIInChI=1S/C22H17Cl2NO4S/c1-25(17-5-4-13(23)10-16(17)24)21(26)20-11-15-14-9-12(22(27)28-2)3-6-18(14)29-8-7-19(15)30-20/h3-6,9-11H,7-8H2,1-2H3
InChIKeyGRFCUDDSMSPHOP-UHFFFAOYSA-N
XLogP5.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.35
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2,4-dichlorophenyl)-methylcarbamoyl]-4,5-dihydrothieno[2,3-d][1]benzoxepine-9-carboxylate with MolForge

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Related Compounds

N-[2-chloro-4-(methylcarbamoyl)phenyl]-N,9-dimethyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 70961587
methyl 3-chloro-4-[(8-cyano-5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carbonyl)-methylamino]benzoate
CID 58284012
methyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate
CID 118654720
methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252
methyl 4-[benzoyl(methyl)amino]-5,7-dichloronaphthalene-1-carboxylate
CID 71283579
methyl 4-(4-chlorophenyl)-3-methylbenzoate
CID 58610225
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)benzoate
CID 4131960
methyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate
CID 58406511
methyl 3-[1-(2,4-dichlorophenyl)ethyl-methylcarbamoyl]benzoate
CID 51117205
methyl 3-(4-chlorobenzoyl)benzoate
CID 15984758
8-bromo-N-[2-chloro-5-(2-hydroxyethylcarbamoyl)phenyl]-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 67050562

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-dichlorophenyl)-methylcarbamoyl]-4,5-dihydrothieno[2,3-d][1]benzoxepine-9-carboxylate?
The IUPAC name of methyl 2-[(2,4-dichlorophenyl)-methylcarbamoyl]-4,5-dihydrothieno[2,3-d][1]benzoxepine-9-carboxylate (CID 66868562) is methyl 2-[(2,4-dichlorophenyl)-methylcarbamoyl]-4,5-dihydrothieno[2,3-d][1]benzoxepine-9-carboxylate.
What is the SMILES notation for methyl 2-[(2,4-dichlorophenyl)-methylcarbamoyl]-4,5-dihydrothieno[2,3-d][1]benzoxepine-9-carboxylate?
The canonical SMILES for methyl 2-[(2,4-dichlorophenyl)-methylcarbamoyl]-4,5-dihydrothieno[2,3-d][1]benzoxepine-9-carboxylate is COC(=O)c1ccc2c(c1)-c1cc(C(=O)N(C)c3ccc(Cl)cc3Cl)sc1CCO2.
What is the InChIKey of methyl 2-[(2,4-dichlorophenyl)-methylcarbamoyl]-4,5-dihydrothieno[2,3-d][1]benzoxepine-9-carboxylate?
The InChIKey is GRFCUDDSMSPHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO4S/c1-25(17-5-4-13(23)10-16(17)24)21(26)20-11-15-14-9-12(22(27)28-2)3-6-18(14)29-8-7-19(15)30-20/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of methyl 2-[(2,4-dichlorophenyl)-methylcarbamoyl]-4,5-dihydrothieno[2,3-d][1]benzoxepine-9-carboxylate?
methyl 2-[(2,4-dichlorophenyl)-methylcarbamoyl]-4,5-dihydrothieno[2,3-d][1]benzoxepine-9-carboxylate has a molecular weight of 462.35 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4-dichlorophenyl)-methylcarbamoyl]-4,5-dihydrothieno[2,3-d][1]benzoxepine-9-carboxylate is sourced from PubChem (CID 66868562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).