ethyl 2-[[(E)-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C18H18ClN5O3S — CID 59306321

About ethyl 2-[[(E)-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 2-[[(E)-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 59306321) has the molecular formula C18H18ClN5O3S and a molecular weight of 419.89 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 59306321
• Molecular Formula: C18H18ClN5O3S
• Molecular Weight: 419.89 g/mol
• Exact Mass: 419.08
• IUPAC Name: ethyl 2-[[(E)-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3nn(C)cc3Cl)c2C#N)C1
• InChI: InChI=1S/C18H18ClN5O3S/c1-3-27-18(26)24-7-6-11-12(8-20)17(28-15(11)10-24)21-16(25)5-4-14-13(19)9-23(2)22-14/h4-5,9H,3,6-7,10H2,1-2H3,(H,21,25)/b5-4+
• InChIKey: XZITVPSCMBAXKH-SNAWJCMRSA-N
• XLogP: 3.17
• TPSA: 100.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.89
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 2-[[(E)-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 59306321) is ethyl 2-[[(E)-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 2-[[(E)-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 2-[[(E)-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)/C=C/c3nn(C)cc3Cl)c2C#N)C1.

What is the InChIKey of ethyl 2-[[(E)-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is XZITVPSCMBAXKH-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H18ClN5O3S/c1-3-27-18(26)24-7-6-11-12(8-20)17(28-15(11)10-24)21-16(25)5-4-14-13(19)9-23(2)22-14/h4-5,9H,3,6-7,10H2,1-2H3,(H,21,25)/b5-4+.

What are the key properties of ethyl 2-[[(E)-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

ethyl 2-[[(E)-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 419.89 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(E)-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 59306321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).