3-[5-[5-(cyclopropanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]-1-phenylpropan-1-one

C27H27NO4S — CID 167254512

IUPAC3-[5-[5-(cyclopropanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]-1-phenylpropan-1-one
SMILESCOc1cc(-c2cc3c(s2)CCN(C(=O)C2CC2)C3)cc(CCC(=O)c2ccccc2)c1O
InChIInChI=1S/C27H27NO4S/c1-32-23-14-20(13-19(26(23)30)9-10-22(29)17-5-3-2-4-6-17)25-15-21-16-28(12-11-24(21)33-25)27(31)18-7-8-18/h2-6,13-15,18,30H,7-12,16H2,1H3
InChIKeyTZQCMJFQIUNCON-UHFFFAOYSA-N
MW461.58 g/mol
LogP5.24
Rot. Bonds7

About 3-[5-[5-(cyclopropanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]-1-phenylpropan-1-one

3-[5-[5-(cyclopropanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]-1-phenylpropan-1-one (PubChem CID 167254512) has the molecular formula C27H27NO4S and a molecular weight of 461.58 g/mol. Its IUPAC name is 3-[5-[5-(cyclopropanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[5-[5-(cyclopropanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]-1-phenylpropan-1-one
PubChem CID167254512
Molecular FormulaC27H27NO4S
Molecular Weight461.58 g/mol
Exact Mass461.17
IUPAC Name3-[5-[5-(cyclopropanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]-1-phenylpropan-1-one
SMILESCOc1cc(-c2cc3c(s2)CCN(C(=O)C2CC2)C3)cc(CCC(=O)c2ccccc2)c1O
InChIInChI=1S/C27H27NO4S/c1-32-23-14-20(13-19(26(23)30)9-10-22(29)17-5-3-2-4-6-17)25-15-21-16-28(12-11-24(21)33-25)27(31)18-7-8-18/h2-6,13-15,18,30H,7-12,16H2,1H3
InChIKeyTZQCMJFQIUNCON-UHFFFAOYSA-N
XLogP5.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-[5-(cyclopropanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]-1-phenylpropan-1-one with MolForge

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Related Compounds

5-[5-(cyclopropanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methylbenzaldehyde
CID 158534379
N-(5-chloro-2-methoxyphenyl)-5-(cyclopropanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-sulfonamide
CID 53156358
2-hydroxy-3-methoxy-5-(5-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)benzaldehyde
CID 139551986
1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 55605700
N-[5-[5-(cyclopropylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]ethenesulfonamide
CID 139552259
3-(5-fluoro-2-methoxyphenyl)-1-phenylpropan-1-one
CID 82782955
5-(4-fluorobenzoyl)-N-[(2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 53159019
5-benzoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 82369269
3-phenyl-1-[4-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 46411075
cyclobutyl-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 42441523
4-[4-[(2-methoxyphenyl)methoxy]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674625
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methoxybenzoyl)piperidin-4-yl]methanone
CID 38383791

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(cyclopropanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]-1-phenylpropan-1-one?
The IUPAC name of 3-[5-[5-(cyclopropanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]-1-phenylpropan-1-one (CID 167254512) is 3-[5-[5-(cyclopropanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[5-[5-(cyclopropanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]-1-phenylpropan-1-one?
The canonical SMILES for 3-[5-[5-(cyclopropanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]-1-phenylpropan-1-one is COc1cc(-c2cc3c(s2)CCN(C(=O)C2CC2)C3)cc(CCC(=O)c2ccccc2)c1O.
What is the InChIKey of 3-[5-[5-(cyclopropanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]-1-phenylpropan-1-one?
The InChIKey is TZQCMJFQIUNCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4S/c1-32-23-14-20(13-19(26(23)30)9-10-22(29)17-5-3-2-4-6-17)25-15-21-16-28(12-11-24(21)33-25)27(31)18-7-8-18/h2-6,13-15,18,30H,7-12,16H2,1H3.
What are the key properties of 3-[5-[5-(cyclopropanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]-1-phenylpropan-1-one?
3-[5-[5-(cyclopropanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]-1-phenylpropan-1-one has a molecular weight of 461.58 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(cyclopropanecarbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-2-hydroxy-3-methoxyphenyl]-1-phenylpropan-1-one is sourced from PubChem (CID 167254512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).