1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

C22H18ClNOS — CID 155140667

IUPAC1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2ccccc2)C1
InChIInChI=1S/C22H18ClNOS/c1-2-22(25)24-13-19(18-12-21(23)26-20(18)14-24)17-11-7-6-10-16(17)15-8-4-3-5-9-15/h2-12,19H,1,13-14H2/t19-/m0/s1
InChIKeyXKOKMSRWYWLGRI-IBGZPJMESA-N
MW379.91 g/mol
LogP5.73
Rot. Bonds3

About 1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 155140667) has the molecular formula C22H18ClNOS and a molecular weight of 379.91 g/mol. Its IUPAC name is 1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
PubChem CID155140667
Molecular FormulaC22H18ClNOS
Molecular Weight379.91 g/mol
Exact Mass379.08
IUPAC Name1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2ccccc2)C1
InChIInChI=1S/C22H18ClNOS/c1-2-22(25)24-13-19(18-12-21(23)26-20(18)14-24)17-11-7-6-10-16(17)15-8-4-3-5-9-15/h2-12,19H,1,13-14H2/t19-/m0/s1
InChIKeyXKOKMSRWYWLGRI-IBGZPJMESA-N
XLogP5.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.91
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 155140667) is 1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2ccccc2)C1.
What is the InChIKey of 1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The InChIKey is XKOKMSRWYWLGRI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18ClNOS/c1-2-22(25)24-13-19(18-12-21(23)26-20(18)14-24)17-11-7-6-10-16(17)15-8-4-3-5-9-15/h2-12,19H,1,13-14H2/t19-/m0/s1.
What are the key properties of 1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 379.91 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2-chloro-4-(2-phenylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 155140667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).