methyl 3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)cyclohexa-1,5-diene-1-carboxylate

C16H18ClNO2S — CID 163960235

About methyl 3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)cyclohexa-1,5-diene-1-carboxylate

methyl 3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)cyclohexa-1,5-diene-1-carboxylate (PubChem CID 163960235) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is methyl 3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)cyclohexa-1,5-diene-1-carboxylate
• PubChem CID: 163960235
• Molecular Formula: C16H18ClNO2S
• Molecular Weight: 323.85 g/mol
• Exact Mass: 323.07
• IUPAC Name: methyl 3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)cyclohexa-1,5-diene-1-carboxylate
• SMILES: COC(=O)C1=C(CN2CCc3sccc3C2)C(Cl)CC=C1
• InChI: InChI=1S/C16H18ClNO2S/c1-20-16(19)12-3-2-4-14(17)13(12)10-18-7-5-15-11(9-18)6-8-21-15/h2-3,6,8,14H,4-5,7,9-10H2,1H3
• InChIKey: SGUUMDJFEFTTRA-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.85
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)cyclohexa-1,5-diene-1-carboxylate?

The IUPAC name of methyl 3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)cyclohexa-1,5-diene-1-carboxylate (CID 163960235) is methyl 3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)cyclohexa-1,5-diene-1-carboxylate.

What is the SMILES notation for methyl 3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)cyclohexa-1,5-diene-1-carboxylate?

The canonical SMILES for methyl 3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)cyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=C(CN2CCc3sccc3C2)C(Cl)CC=C1.

What is the InChIKey of methyl 3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)cyclohexa-1,5-diene-1-carboxylate?

The InChIKey is SGUUMDJFEFTTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-20-16(19)12-3-2-4-14(17)13(12)10-18-7-5-15-11(9-18)6-8-21-15/h2-3,6,8,14H,4-5,7,9-10H2,1H3.

What are the key properties of methyl 3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)cyclohexa-1,5-diene-1-carboxylate?

methyl 3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 323.85 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 163960235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).