[2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

C18H18ClN3O4S — CID 4884881

About [2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 4884881) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is [2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
• PubChem CID: 4884881
• Molecular Formula: C18H18ClN3O4S
• Molecular Weight: 407.88 g/mol
• Exact Mass: 407.07
• IUPAC Name: [2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
• SMILES: CC1CCc2c(sc(NC(=O)COC(=O)c3cccnc3Cl)c2C(N)=O)C1
• InChI: InChI=1S/C18H18ClN3O4S/c1-9-4-5-10-12(7-9)27-17(14(10)16(20)24)22-13(23)8-26-18(25)11-3-2-6-21-15(11)19/h2-3,6,9H,4-5,7-8H2,1H3,(H2,20,24)(H,22,23)
• InChIKey: CIHPZMPDDWUHDA-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 111.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.88
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?

The IUPAC name of [2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 4884881) is [2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

What is the SMILES notation for [2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?

The canonical SMILES for [2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is CC1CCc2c(sc(NC(=O)COC(=O)c3cccnc3Cl)c2C(N)=O)C1.

What is the InChIKey of [2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?

The InChIKey is CIHPZMPDDWUHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-9-4-5-10-12(7-9)27-17(14(10)16(20)24)22-13(23)8-26-18(25)11-3-2-6-21-15(11)19/h2-3,6,9H,4-5,7-8H2,1H3,(H2,20,24)(H,22,23).

What are the key properties of [2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?

[2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 407.88 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 4884881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).