N-[4-[[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(2-methylpropyl)sulfamoyl]phenyl]acetamide

C27H30ClN3O4S2 — CID 3890793

IUPACN-[4-[[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(2-methylpropyl)sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(Cl)cc2)CC(C)C)cc1
InChIInChI=1S/C27H30ClN3O4S2/c1-18(2)16-30(37(34,35)23-10-8-22(9-11-23)29-19(3)32)17-26(33)31-14-12-25-24(13-15-36-25)27(31)20-4-6-21(28)7-5-20/h4-11,13,15,18,27H,12,14,16-17H2,1-3H3,(H,29,32)
InChIKeyVYRWMCUGPNDSQE-UHFFFAOYSA-N
MW560.14 g/mol
LogP5.18
Rot. Bonds8

About N-[4-[[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(2-methylpropyl)sulfamoyl]phenyl]acetamide

N-[4-[[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(2-methylpropyl)sulfamoyl]phenyl]acetamide (PubChem CID 3890793) has the molecular formula C27H30ClN3O4S2 and a molecular weight of 560.14 g/mol. Its IUPAC name is N-[4-[[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(2-methylpropyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(2-methylpropyl)sulfamoyl]phenyl]acetamide
PubChem CID3890793
Molecular FormulaC27H30ClN3O4S2
Molecular Weight560.14 g/mol
Exact Mass559.14
IUPAC NameN-[4-[[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(2-methylpropyl)sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(Cl)cc2)CC(C)C)cc1
InChIInChI=1S/C27H30ClN3O4S2/c1-18(2)16-30(37(34,35)23-10-8-22(9-11-23)29-19(3)32)17-26(33)31-14-12-25-24(13-15-36-25)27(31)20-4-6-21(28)7-5-20/h4-11,13,15,18,27H,12,14,16-17H2,1-3H3,(H,29,32)
InChIKeyVYRWMCUGPNDSQE-UHFFFAOYSA-N
XLogP5.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.14
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-methylpropyl-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]sulfamoyl]phenyl]acetamide
CID 4311405
N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 98416176
4-bromo-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 4045852
N-[4-[[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-propan-2-ylsulfamoyl]phenyl]acetamide
CID 3412563
N-[4-[butyl-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide
CID 5159126
4-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 4316604
N-[4-[cyclopropyl-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]sulfamoyl]phenyl]acetamide
CID 3888332
4-chloro-N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
CID 3897296
N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide
CID 3965072
4-chloro-N-(3-methoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide
CID 3932524
N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 42776316
4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 42664989

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(2-methylpropyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(2-methylpropyl)sulfamoyl]phenyl]acetamide (CID 3890793) is N-[4-[[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(2-methylpropyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(2-methylpropyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(2-methylpropyl)sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(Cl)cc2)CC(C)C)cc1.
What is the InChIKey of N-[4-[[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(2-methylpropyl)sulfamoyl]phenyl]acetamide?
The InChIKey is VYRWMCUGPNDSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4S2/c1-18(2)16-30(37(34,35)23-10-8-22(9-11-23)29-19(3)32)17-26(33)31-14-12-25-24(13-15-36-25)27(31)20-4-6-21(28)7-5-20/h4-11,13,15,18,27H,12,14,16-17H2,1-3H3,(H,29,32).
What are the key properties of N-[4-[[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(2-methylpropyl)sulfamoyl]phenyl]acetamide?
N-[4-[[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(2-methylpropyl)sulfamoyl]phenyl]acetamide has a molecular weight of 560.14 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-(2-methylpropyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 3890793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).