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

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

methyl 3-(1,3-benzothiazol-2-yl)-2-[(2-iodobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43993846) has the molecular formula C23H18IN3O3S2 and a molecular weight of 575.45 g/mol. Its IUPAC name is methyl 3-(1,3-benzothiazol-2-yl)-2-[(2-iodobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name	methyl 3-(1,3-benzothiazol-2-yl)-2-[(2-iodobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID	43993846
Molecular Formula	C23H18IN3O3S2
Molecular Weight	575.45 g/mol
Exact Mass	574.98
IUPAC Name	methyl 3-(1,3-benzothiazol-2-yl)-2-[(2-iodobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILES	COC(=O)N1CCc2c(sc(NC(=O)c3ccccc3I)c2-c2nc3ccccc3s2)C1
InChI	InChI=1S/C23H18IN3O3S2/c1-30-23(29)27-11-10-14-18(12-27)32-22(26-20(28)13-6-2-3-7-15(13)24)19(14)21-25-16-8-4-5-9-17(16)31-21/h2-9H,10-12H2,1H3,(H,26,28)
InChIKey	FPRKAEDVMKRGRK-UHFFFAOYSA-N
XLogP	6.01
TPSA	71.53 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.45
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of methyl 3-(1,3-benzothiazol-2-yl)-2-[(2-iodobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43993846) is methyl 3-(1,3-benzothiazol-2-yl)-2-[(2-iodobenzoyl)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-[(2-iodobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for methyl 3-(1,3-benzothiazol-2-yl)-2-[(2-iodobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COC(=O)N1CCc2c(sc(NC(=O)c3ccccc3I)c2-c2nc3ccccc3s2)C1.

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

The InChIKey is FPRKAEDVMKRGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18IN3O3S2/c1-30-23(29)27-11-10-14-18(12-27)32-22(26-20(28)13-6-2-3-7-15(13)24)19(14)21-25-16-8-4-5-9-17(16)31-21/h2-9H,10-12H2,1H3,(H,26,28).

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

methyl 3-(1,3-benzothiazol-2-yl)-2-[(2-iodobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 575.45 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(1,3-benzothiazol-2-yl)-2-[(2-iodobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43993846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).