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

C23H30ClIN4O2S — CID 118269894

IUPAC2-[(4-chlorophenyl)carbamoylamino]-6-(cyclohexylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
SMILESC[N+]1(CC2CCCCC2)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
InChIInChI=1S/C23H29ClN4O2S.HI/c1-28(13-15-5-3-2-4-6-15)12-11-18-19(14-28)31-22(20(18)21(25)29)27-23(30)26-17-9-7-16(24)8-10-17;/h7-10,15H,2-6,11-14H2,1H3,(H3-,25,26,27,29,30);1H
InChIKeyZQZBMWPMOTZQKR-UHFFFAOYSA-N
MW588.94 g/mol
LogP2.23
Rot. Bonds5

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

2-[(4-chlorophenyl)carbamoylamino]-6-(cyclohexylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide (PubChem CID 118269894) has the molecular formula C23H30ClIN4O2S and a molecular weight of 588.94 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclohexylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoylamino]-6-(cyclohexylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
PubChem CID118269894
Molecular FormulaC23H30ClIN4O2S
Molecular Weight588.94 g/mol
Exact Mass588.08
IUPAC Name2-[(4-chlorophenyl)carbamoylamino]-6-(cyclohexylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
SMILESC[N+]1(CC2CCCCC2)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
InChIInChI=1S/C23H29ClN4O2S.HI/c1-28(13-15-5-3-2-4-6-15)12-11-18-19(14-28)31-22(20(18)21(25)29)27-23(30)26-17-9-7-16(24)8-10-17;/h7-10,15H,2-6,11-14H2,1H3,(H3-,25,26,27,29,30);1H
InChIKeyZQZBMWPMOTZQKR-UHFFFAOYSA-N
XLogP2.23
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.94
LogP ≤ 52.23
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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide (CID 118269894) is 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide is C[N+]1(CC2CCCCC2)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-].
What is the InChIKey of 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclohexylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?
The InChIKey is ZQZBMWPMOTZQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2S.HI/c1-28(13-15-5-3-2-4-6-15)12-11-18-19(14-28)31-22(20(18)21(25)29)27-23(30)26-17-9-7-16(24)8-10-17;/h7-10,15H,2-6,11-14H2,1H3,(H3-,25,26,27,29,30);1H.
What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-6-(cyclohexylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?
2-[(4-chlorophenyl)carbamoylamino]-6-(cyclohexylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide has a molecular weight of 588.94 g/mol, XLogP of 2.23, 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-(cyclohexylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide is sourced from PubChem (CID 118269894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).