methyl 3-(1,3-benzothiazol-2-yl)-2-[(5-nitrothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C21H16N4O5S3 — CID 43993781

About methyl 3-(1,3-benzothiazol-2-yl)-2-[(5-nitrothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

methyl 3-(1,3-benzothiazol-2-yl)-2-[(5-nitrothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43993781) has the molecular formula C21H16N4O5S3 and a molecular weight of 500.58 g/mol. Its IUPAC name is methyl 3-(1,3-benzothiazol-2-yl)-2-[(5-nitrothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(1,3-benzothiazol-2-yl)-2-[(5-nitrothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 43993781
• Molecular Formula: C21H16N4O5S3
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.03
• IUPAC Name: methyl 3-(1,3-benzothiazol-2-yl)-2-[(5-nitrothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: COC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])s3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C21H16N4O5S3/c1-30-21(27)24-9-8-11-15(10-24)33-20(23-18(26)14-6-7-16(31-14)25(28)29)17(11)19-22-12-4-2-3-5-13(12)32-19/h2-7H,8-10H2,1H3,(H,23,26)
• InChIKey: UCUSSPIYPHMWKS-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 114.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzothiazol-2-yl)-2-[(5-nitrothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of methyl 3-(1,3-benzothiazol-2-yl)-2-[(5-nitrothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43993781) is methyl 3-(1,3-benzothiazol-2-yl)-2-[(5-nitrothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for methyl 3-(1,3-benzothiazol-2-yl)-2-[(5-nitrothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for methyl 3-(1,3-benzothiazol-2-yl)-2-[(5-nitrothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])s3)c2-c2nc3ccccc3s2)C1.

What is the InChIKey of methyl 3-(1,3-benzothiazol-2-yl)-2-[(5-nitrothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is UCUSSPIYPHMWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S3/c1-30-21(27)24-9-8-11-15(10-24)33-20(23-18(26)14-6-7-16(31-14)25(28)29)17(11)19-22-12-4-2-3-5-13(12)32-19/h2-7H,8-10H2,1H3,(H,23,26).

What are the key properties of methyl 3-(1,3-benzothiazol-2-yl)-2-[(5-nitrothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

methyl 3-(1,3-benzothiazol-2-yl)-2-[(5-nitrothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 500.58 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(1,3-benzothiazol-2-yl)-2-[(5-nitrothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43993781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).