2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide

C20H24ClIN4O2S — CID 118307461

About 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide

2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide (PubChem CID 118307461) has the molecular formula C20H24ClIN4O2S and a molecular weight of 546.86 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
• PubChem CID: 118307461
• Molecular Formula: C20H24ClIN4O2S
• Molecular Weight: 546.86 g/mol
• Exact Mass: 546.04
• IUPAC Name: 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
• SMILES: C[N+]1(CC2CC2)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
• InChI: InChI=1S/C20H23ClN4O2S.HI/c1-25(10-12-2-3-12)9-8-15-16(11-25)28-19(17(15)18(22)26)24-20(27)23-14-6-4-13(21)5-7-14;/h4-7,12H,2-3,8-11H2,1H3,(H3-,22,23,24,26,27);1H
• InChIKey: VZJLJMVSKZZZCG-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.86
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?

The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide (CID 118307461) is 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide.

What is the SMILES notation for 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?

The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide is C[N+]1(CC2CC2)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-].

What is the InChIKey of 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?

The InChIKey is VZJLJMVSKZZZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S.HI/c1-25(10-12-2-3-12)9-8-15-16(11-25)28-19(17(15)18(22)26)24-20(27)23-14-6-4-13(21)5-7-14;/h4-7,12H,2-3,8-11H2,1H3,(H3-,22,23,24,26,27);1H.

What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?

2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide has a molecular weight of 546.86 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide is sourced from PubChem (CID 118307461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).