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

C24H24ClN3OS — CID 170149697

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

1-[(4S)-2-chloro-4-[2-[3-(cyclopropylmethyl)-1-methylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 170149697) has the molecular formula C24H24ClN3OS and a molecular weight of 438.00 g/mol. Its IUPAC name is 1-[(4S)-2-chloro-4-[2-[3-(cyclopropylmethyl)-1-methylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4S)-2-chloro-4-[2-[3-(cyclopropylmethyl)-1-methylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 170149697
• Molecular Formula: C24H24ClN3OS
• Molecular Weight: 438.00 g/mol
• Exact Mass: 437.13
• IUPAC Name: 1-[(4S)-2-chloro-4-[2-[3-(cyclopropylmethyl)-1-methylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2sc(Cl)cc2[C@H](c2ccccc2-c2cn(C)nc2CC2CC2)C1
• InChI: InChI=1S/C24H24ClN3OS/c1-3-24(29)28-13-19(18-11-23(25)30-22(18)14-28)16-6-4-5-7-17(16)20-12-27(2)26-21(20)10-15-8-9-15/h3-7,11-12,15,19H,1,8-10,13-14H2,2H3/t19-/m0/s1
• InChIKey: BGVMEIQQCPBUEL-IBGZPJMESA-N
• XLogP: 5.41
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.00
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-chloro-4-[2-[3-(cyclopropylmethyl)-1-methylpyrazol-4-yl]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-[3-(cyclopropylmethyl)-1-methylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 170149697) is 1-[(4S)-2-chloro-4-[2-[3-(cyclopropylmethyl)-1-methylpyrazol-4-yl]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-[3-(cyclopropylmethyl)-1-methylpyrazol-4-yl]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-[3-(cyclopropylmethyl)-1-methylpyrazol-4-yl]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-c2cn(C)nc2CC2CC2)C1.

What is the InChIKey of 1-[(4S)-2-chloro-4-[2-[3-(cyclopropylmethyl)-1-methylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The InChIKey is BGVMEIQQCPBUEL-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24ClN3OS/c1-3-24(29)28-13-19(18-11-23(25)30-22(18)14-28)16-6-4-5-7-17(16)20-12-27(2)26-21(20)10-15-8-9-15/h3-7,11-12,15,19H,1,8-10,13-14H2,2H3/t19-/m0/s1.

What are the key properties of 1-[(4S)-2-chloro-4-[2-[3-(cyclopropylmethyl)-1-methylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?

1-[(4S)-2-chloro-4-[2-[3-(cyclopropylmethyl)-1-methylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 438.00 g/mol, XLogP of 5.41, 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-[3-(cyclopropylmethyl)-1-methylpyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 170149697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).