methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C18H16N4O4S2 — CID 18580097

About methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 18580097) has the molecular formula C18H16N4O4S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 18580097
• Molecular Formula: C18H16N4O4S2
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.06
• IUPAC Name: methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: COC(=O)N1CCc2c(sc(NC(=O)c3nc4ccccc4s3)c2C(N)=O)C1
• InChI: InChI=1S/C18H16N4O4S2/c1-26-18(25)22-7-6-9-12(8-22)28-16(13(9)14(19)23)21-15(24)17-20-10-4-2-3-5-11(10)27-17/h2-5H,6-8H2,1H3,(H2,19,23)(H,21,24)
• InChIKey: ROTNALWXNKCDMJ-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 114.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 18580097) is methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COC(=O)N1CCc2c(sc(NC(=O)c3nc4ccccc4s3)c2C(N)=O)C1.

What is the InChIKey of methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is ROTNALWXNKCDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S2/c1-26-18(25)22-7-6-9-12(8-22)28-16(13(9)14(19)23)21-15(24)17-20-10-4-2-3-5-11(10)27-17/h2-5H,6-8H2,1H3,(H2,19,23)(H,21,24).

What are the key properties of methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(1,3-benzothiazole-2-carbonylamino)-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 18580097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).