N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide

C27H29ClN2O4S — CID 3598410

IUPACN-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide
SMILESCOc1cccc(OC)c1C(=O)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C27H29ClN2O4S/c1-17(2)30(27(32)25-21(33-3)6-5-7-22(25)34-4)16-24(31)29-14-12-23-20(13-15-35-23)26(29)18-8-10-19(28)11-9-18/h5-11,13,15,17,26H,12,14,16H2,1-4H3
InChIKeyBPKQLSKNRGIDJS-UHFFFAOYSA-N
MW513.06 g/mol
LogP5.44
Rot. Bonds7

About N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide

N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide (PubChem CID 3598410) has the molecular formula C27H29ClN2O4S and a molecular weight of 513.06 g/mol. Its IUPAC name is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide
PubChem CID3598410
Molecular FormulaC27H29ClN2O4S
Molecular Weight513.06 g/mol
Exact Mass512.15
IUPAC NameN-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide
SMILESCOc1cccc(OC)c1C(=O)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C27H29ClN2O4S/c1-17(2)30(27(32)25-21(33-3)6-5-7-22(25)34-4)16-24(31)29-14-12-23-20(13-15-35-23)26(29)18-8-10-19(28)11-9-18/h5-11,13,15,17,26H,12,14,16H2,1-4H3
InChIKeyBPKQLSKNRGIDJS-UHFFFAOYSA-N
XLogP5.44
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-propan-2-ylurea
CID 7238383
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
3-(2-methoxyphenyl)-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-propan-2-ylurea
CID 3347520
1-butan-2-yl-1-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-ethylurea
CID 3913997
N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 4688316
N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,4-dimethoxy-N-propan-2-ylbenzamide
CID 5025969
3,4-dichloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 5168222
N-butan-2-yl-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 3956341
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
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-[(2S)-butan-2-yl]-4-tert-butyl-N-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 92515847
2-chloro-N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-cyclopropylpropanamide
CID 3448947

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide?
The IUPAC name of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide (CID 3598410) is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide?
The canonical SMILES for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide is COc1cccc(OC)c1C(=O)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide?
The InChIKey is BPKQLSKNRGIDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O4S/c1-17(2)30(27(32)25-21(33-3)6-5-7-22(25)34-4)16-24(31)29-14-12-23-20(13-15-35-23)26(29)18-8-10-19(28)11-9-18/h5-11,13,15,17,26H,12,14,16H2,1-4H3.
What are the key properties of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide?
N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide has a molecular weight of 513.06 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 3598410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).