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

C21H28ClIN4O2S — CID 118307286

IUPAC2-[(4-chlorophenyl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
SMILESCC(C)(C)C[N+]1(C)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
InChIInChI=1S/C21H27ClN4O2S.HI/c1-21(2,3)12-26(4)10-9-15-16(11-26)29-19(17(15)18(23)27)25-20(28)24-14-7-5-13(22)6-8-14;/h5-8H,9-12H2,1-4H3,(H3-,23,24,25,27,28);1H
InChIKeyJKOXWGHXEAJNMG-UHFFFAOYSA-N
MW562.91 g/mol
LogP1.70
Rot. Bonds4

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

2-[(4-chlorophenyl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide (PubChem CID 118307286) has the molecular formula C21H28ClIN4O2S and a molecular weight of 562.91 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
PubChem CID118307286
Molecular FormulaC21H28ClIN4O2S
Molecular Weight562.91 g/mol
Exact Mass562.07
IUPAC Name2-[(4-chlorophenyl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
SMILESCC(C)(C)C[N+]1(C)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
InChIInChI=1S/C21H27ClN4O2S.HI/c1-21(2,3)12-26(4)10-9-15-16(11-26)29-19(17(15)18(23)27)25-20(28)24-14-7-5-13(22)6-8-14;/h5-8H,9-12H2,1-4H3,(H3-,23,24,25,27,28);1H
InChIKeyJKOXWGHXEAJNMG-UHFFFAOYSA-N
XLogP1.70
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.91
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide (CID 118307286) is 2-[(4-chlorophenyl)carbamoylamino]-6-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide is CC(C)(C)C[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-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?
The InChIKey is JKOXWGHXEAJNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2S.HI/c1-21(2,3)12-26(4)10-9-15-16(11-26)29-19(17(15)18(23)27)25-20(28)24-14-7-5-13(22)6-8-14;/h5-8H,9-12H2,1-4H3,(H3-,23,24,25,27,28);1H.
What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?
2-[(4-chlorophenyl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide has a molecular weight of 562.91 g/mol, XLogP of 1.70, 4 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-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide is sourced from PubChem (CID 118307286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).