ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C18H21ClN2O3S2 — CID 4159764

About ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 4159764) has the molecular formula C18H21ClN2O3S2 and a molecular weight of 412.96 g/mol. Its IUPAC name is ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 4159764
• Molecular Formula: C18H21ClN2O3S2
• Molecular Weight: 412.96 g/mol
• Exact Mass: 412.07
• IUPAC Name: ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(Cl)s2)sc2c1CCN(C(C)C)C2
• InChI: InChI=1S/C18H21ClN2O3S2/c1-4-24-18(23)15-11-7-8-21(10(2)3)9-13(11)26-17(15)20-16(22)12-5-6-14(19)25-12/h5-6,10H,4,7-9H2,1-3H3,(H,20,22)
• InChIKey: VFGRTNABKCHLDW-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.96
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 4159764) is ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(Cl)s2)sc2c1CCN(C(C)C)C2.

What is the InChIKey of ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is VFGRTNABKCHLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S2/c1-4-24-18(23)15-11-7-8-21(10(2)3)9-13(11)26-17(15)20-16(22)12-5-6-14(19)25-12/h5-6,10H,4,7-9H2,1-3H3,(H,20,22).

What are the key properties of ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 412.96 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 4159764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).