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

C26H26ClN3O2S — CID 156810555

IUPAC1-[(4R)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-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(N3CCC[C@H]3CO)nc2)C1
InChIInChI=1S/C26H26ClN3O2S/c1-2-26(32)29-14-22(21-12-24(27)33-23(21)15-29)20-8-4-3-7-19(20)17-9-10-25(28-13-17)30-11-5-6-18(30)16-31/h2-4,7-10,12-13,18,22,31H,1,5-6,11,14-16H2/t18-,22+/m0/s1
InChIKeyIEADOIVYGUFZMP-PGRDOPGGSA-N
MW480.03 g/mol
LogP5.08
Rot. Bonds5

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

1-[(4R)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 156810555) has the molecular formula C26H26ClN3O2S and a molecular weight of 480.03 g/mol. Its IUPAC name is 1-[(4R)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4R)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
PubChem CID156810555
Molecular FormulaC26H26ClN3O2S
Molecular Weight480.03 g/mol
Exact Mass479.14
IUPAC Name1-[(4R)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-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(N3CCC[C@H]3CO)nc2)C1
InChIInChI=1S/C26H26ClN3O2S/c1-2-26(32)29-14-22(21-12-24(27)33-23(21)15-29)20-8-4-3-7-19(20)17-9-10-25(28-13-17)30-11-5-6-18(30)16-31/h2-4,7-10,12-13,18,22,31H,1,5-6,11,14-16H2/t18-,22+/m0/s1
InChIKeyIEADOIVYGUFZMP-PGRDOPGGSA-N
XLogP5.08
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.03
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4R)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4R)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 156810555) is 1-[(4R)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-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-[(4R)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4R)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-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(N3CCC[C@H]3CO)nc2)C1.
What is the InChIKey of 1-[(4R)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The InChIKey is IEADOIVYGUFZMP-PGRDOPGGSA-N. The full InChI is InChI=1S/C26H26ClN3O2S/c1-2-26(32)29-14-22(21-12-24(27)33-23(21)15-29)20-8-4-3-7-19(20)17-9-10-25(28-13-17)30-11-5-6-18(30)16-31/h2-4,7-10,12-13,18,22,31H,1,5-6,11,14-16H2/t18-,22+/m0/s1.
What are the key properties of 1-[(4R)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
1-[(4R)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 480.03 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2-chloro-4-[2-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 156810555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).