(2R)-2-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]butanoic acid

C14H16ClNO3S — CID 155140664

About (2R)-2-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]butanoic acid

(2R)-2-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]butanoic acid (PubChem CID 155140664) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is (2R)-2-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]butanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]butanoic acid
• PubChem CID: 155140664
• Molecular Formula: C14H16ClNO3S
• Molecular Weight: 313.81 g/mol
• Exact Mass: 313.05
• IUPAC Name: (2R)-2-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]butanoic acid
• SMILES: C=CC(=O)N1Cc2sc(Cl)cc2[C@@H]([C@@H](CC)C(=O)O)C1
• InChI: InChI=1S/C14H16ClNO3S/c1-3-8(14(18)19)10-6-16(13(17)4-2)7-11-9(10)5-12(15)20-11/h4-5,8,10H,2-3,6-7H2,1H3,(H,18,19)/t8-,10-/m1/s1
• InChIKey: IKYBTRCHPPNRFA-PSASIEDQSA-N
• XLogP: 3.12
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.81
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]butanoic acid?

The IUPAC name of (2R)-2-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]butanoic acid (CID 155140664) is (2R)-2-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]butanoic acid.

What is the SMILES notation for (2R)-2-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]butanoic acid?

The canonical SMILES for (2R)-2-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]butanoic acid is C=CC(=O)N1Cc2sc(Cl)cc2[C@@H]([C@@H](CC)C(=O)O)C1.

What is the InChIKey of (2R)-2-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]butanoic acid?

The InChIKey is IKYBTRCHPPNRFA-PSASIEDQSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c1-3-8(14(18)19)10-6-16(13(17)4-2)7-11-9(10)5-12(15)20-11/h4-5,8,10H,2-3,6-7H2,1H3,(H,18,19)/t8-,10-/m1/s1.

What are the key properties of (2R)-2-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]butanoic acid?

(2R)-2-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]butanoic acid has a molecular weight of 313.81 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4R)-2-chloro-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-4-yl]butanoic acid is sourced from PubChem (CID 155140664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).