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

C23H21ClN2O2S — CID 156810177

IUPAC1-[(4S)-2-chloro-4-[2-(6-ethoxy-3-pyridinyl)phenyl]-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-c2ccc(OCC)nc2)C1
InChIInChI=1S/C23H21ClN2O2S/c1-3-23(27)26-13-19(18-11-21(24)29-20(18)14-26)17-8-6-5-7-16(17)15-9-10-22(25-12-15)28-4-2/h3,5-12,19H,1,4,13-14H2,2H3/t19-/m0/s1
InChIKeyTXCMPVNORKLCSG-IBGZPJMESA-N
MW424.95 g/mol
LogP5.52
Rot. Bonds5

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

1-[(4S)-2-chloro-4-[2-(6-ethoxy-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 156810177) has the molecular formula C23H21ClN2O2S and a molecular weight of 424.95 g/mol. Its IUPAC name is 1-[(4S)-2-chloro-4-[2-(6-ethoxy-3-pyridinyl)phenyl]-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-(6-ethoxy-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
PubChem CID156810177
Molecular FormulaC23H21ClN2O2S
Molecular Weight424.95 g/mol
Exact Mass424.10
IUPAC Name1-[(4S)-2-chloro-4-[2-(6-ethoxy-3-pyridinyl)phenyl]-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-c2ccc(OCC)nc2)C1
InChIInChI=1S/C23H21ClN2O2S/c1-3-23(27)26-13-19(18-11-21(24)29-20(18)14-26)17-8-6-5-7-16(17)15-9-10-22(25-12-15)28-4-2/h3,5-12,19H,1,4,13-14H2,2H3/t19-/m0/s1
InChIKeyTXCMPVNORKLCSG-IBGZPJMESA-N
XLogP5.52
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.95
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4S)-2-chloro-4-[2-(6-ethoxy-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-chloro-4-[2-(6-ethoxy-3-pyridinyl)phenyl]-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-(6-ethoxy-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 156810177) is 1-[(4S)-2-chloro-4-[2-(6-ethoxy-3-pyridinyl)phenyl]-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-(6-ethoxy-3-pyridinyl)phenyl]-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-(6-ethoxy-3-pyridinyl)phenyl]-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-c2ccc(OCC)nc2)C1.
What is the InChIKey of 1-[(4S)-2-chloro-4-[2-(6-ethoxy-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The InChIKey is TXCMPVNORKLCSG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21ClN2O2S/c1-3-23(27)26-13-19(18-11-21(24)29-20(18)14-26)17-8-6-5-7-16(17)15-9-10-22(25-12-15)28-4-2/h3,5-12,19H,1,4,13-14H2,2H3/t19-/m0/s1.
What are the key properties of 1-[(4S)-2-chloro-4-[2-(6-ethoxy-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
1-[(4S)-2-chloro-4-[2-(6-ethoxy-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 424.95 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2-chloro-4-[2-(6-ethoxy-3-pyridinyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 156810177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).