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

C20H26ClIN4O2S — CID 118270231

IUPAC2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
SMILESCC(C)C[N+]1(C)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
InChIInChI=1S/C20H25ClN4O2S.HI/c1-12(2)10-25(3)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,8-11H2,1-3H3,(H3-,22,23,24,26,27);1H
InChIKeyLAHAPCHPBDVMCM-UHFFFAOYSA-N
MW548.88 g/mol
LogP1.31
Rot. Bonds5

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

2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide (PubChem CID 118270231) has the molecular formula C20H26ClIN4O2S and a molecular weight of 548.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
PubChem CID118270231
Molecular FormulaC20H26ClIN4O2S
Molecular Weight548.88 g/mol
Exact Mass548.05
IUPAC Name2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
SMILESCC(C)C[N+]1(C)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
InChIInChI=1S/C20H25ClN4O2S.HI/c1-12(2)10-25(3)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,8-11H2,1-3H3,(H3-,22,23,24,26,27);1H
InChIKeyLAHAPCHPBDVMCM-UHFFFAOYSA-N
XLogP1.31
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.88
LogP ≤ 51.31
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-methyl-6-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?
The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide (CID 118270231) is 2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-(2-methylpropyl)-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-methyl-6-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?
The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide is CC(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-methyl-6-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?
The InChIKey is LAHAPCHPBDVMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S.HI/c1-12(2)10-25(3)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,8-11H2,1-3H3,(H3-,22,23,24,26,27);1H.
What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?
2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide has a molecular weight of 548.88 g/mol, XLogP of 1.31, 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-methyl-6-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide is sourced from PubChem (CID 118270231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).