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

C20H26ClIN4O3S — CID 118307261

IUPAC2-[(4-chlorophenyl)carbamoylamino]-6-(3-methoxypropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
SMILESCOCCC[N+]1(C)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
InChIInChI=1S/C20H25ClN4O3S.HI/c1-25(9-3-11-28-2)10-8-15-16(12-25)29-19(17(15)18(22)26)24-20(27)23-14-6-4-13(21)5-7-14;/h4-7H,3,8-12H2,1-2H3,(H3-,22,23,24,26,27);1H
InChIKeyWLQSRUOBUANIEN-UHFFFAOYSA-N
MW564.88 g/mol
LogP0.69
Rot. Bonds7

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

2-[(4-chlorophenyl)carbamoylamino]-6-(3-methoxypropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide (PubChem CID 118307261) has the molecular formula C20H26ClIN4O3S and a molecular weight of 564.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-6-(3-methoxypropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoylamino]-6-(3-methoxypropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
PubChem CID118307261
Molecular FormulaC20H26ClIN4O3S
Molecular Weight564.88 g/mol
Exact Mass564.05
IUPAC Name2-[(4-chlorophenyl)carbamoylamino]-6-(3-methoxypropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
SMILESCOCCC[N+]1(C)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
InChIInChI=1S/C20H25ClN4O3S.HI/c1-25(9-3-11-28-2)10-8-15-16(12-25)29-19(17(15)18(22)26)24-20(27)23-14-6-4-13(21)5-7-14;/h4-7H,3,8-12H2,1-2H3,(H3-,22,23,24,26,27);1H
InChIKeyWLQSRUOBUANIEN-UHFFFAOYSA-N
XLogP0.69
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.88
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-(3-methoxypropyl)-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-(3-methoxypropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide (CID 118307261) is 2-[(4-chlorophenyl)carbamoylamino]-6-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(3-methoxypropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide is COCCC[N+]1(C)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-].
What is the InChIKey of 2-[(4-chlorophenyl)carbamoylamino]-6-(3-methoxypropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?
The InChIKey is WLQSRUOBUANIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3S.HI/c1-25(9-3-11-28-2)10-8-15-16(12-25)29-19(17(15)18(22)26)24-20(27)23-14-6-4-13(21)5-7-14;/h4-7H,3,8-12H2,1-2H3,(H3-,22,23,24,26,27);1H.
What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-6-(3-methoxypropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?
2-[(4-chlorophenyl)carbamoylamino]-6-(3-methoxypropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide has a molecular weight of 564.88 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamoylamino]-6-(3-methoxypropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide is sourced from PubChem (CID 118307261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).