4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide

C27H29ClN2O3S — CID 4545942

IUPAC4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(C2c3ccsc3CCN2C(=O)CN(CC(C)C)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H29ClN2O3S/c1-18(2)16-29(27(32)20-4-8-21(28)9-5-20)17-25(31)30-14-12-24-23(13-15-34-24)26(30)19-6-10-22(33-3)11-7-19/h4-11,13,15,18,26H,12,14,16-17H2,1-3H3
InChIKeyNPCWMVHRRGCPMQ-UHFFFAOYSA-N
MW497.06 g/mol
LogP5.68
Rot. Bonds7

About 4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide

4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide (PubChem CID 4545942) has the molecular formula C27H29ClN2O3S and a molecular weight of 497.06 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
PubChem CID4545942
Molecular FormulaC27H29ClN2O3S
Molecular Weight497.06 g/mol
Exact Mass496.16
IUPAC Name4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(C2c3ccsc3CCN2C(=O)CN(CC(C)C)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H29ClN2O3S/c1-18(2)16-29(27(32)20-4-8-21(28)9-5-20)17-25(31)30-14-12-24-23(13-15-34-24)26(30)19-6-10-22(33-3)11-7-19/h4-11,13,15,18,26H,12,14,16-17H2,1-3H3
InChIKeyNPCWMVHRRGCPMQ-UHFFFAOYSA-N
XLogP5.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.06
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3944153
N-[2-[(4R)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide
CID 97479577
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
N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
CID 3284223
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide
CID 3366246
3,4-dichloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4000333
N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide
CID 3666557
4-methoxy-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-propylbenzamide
CID 4666319
3,4-dichloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propylbenzamide
CID 5227727
3-cyclopentyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)propanamide
CID 3920775
N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 4545052
N-[2-[4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide
CID 46009888

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide (CID 4545942) is 4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide is COc1ccc(C2c3ccsc3CCN2C(=O)CN(CC(C)C)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide?
The InChIKey is NPCWMVHRRGCPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3S/c1-18(2)16-29(27(32)20-4-8-21(28)9-5-20)17-25(31)30-14-12-24-23(13-15-34-24)26(30)19-6-10-22(33-3)11-7-19/h4-11,13,15,18,26H,12,14,16-17H2,1-3H3.
What are the key properties of 4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide?
4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 497.06 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 4545942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).