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

C19H24ClIN4O2S — CID 118269884

IUPAC2-[(4-chlorophenyl)carbamoylamino]-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
SMILESCC[N+]1(CC)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
InChIInChI=1S/C19H23ClN4O2S.HI/c1-3-24(4-2)10-9-14-15(11-24)27-18(16(14)17(21)25)23-19(26)22-13-7-5-12(20)6-8-13;/h5-8H,3-4,9-11H2,1-2H3,(H3-,21,22,23,25,26);1H
InChIKeyKHZBGXXBYSCMSO-UHFFFAOYSA-N
MW534.85 g/mol
LogP1.06
Rot. Bonds5

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

2-[(4-chlorophenyl)carbamoylamino]-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide (PubChem CID 118269884) has the molecular formula C19H24ClIN4O2S and a molecular weight of 534.85 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoylamino]-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
PubChem CID118269884
Molecular FormulaC19H24ClIN4O2S
Molecular Weight534.85 g/mol
Exact Mass534.04
IUPAC Name2-[(4-chlorophenyl)carbamoylamino]-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
SMILESCC[N+]1(CC)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
InChIInChI=1S/C19H23ClN4O2S.HI/c1-3-24(4-2)10-9-14-15(11-24)27-18(16(14)17(21)25)23-19(26)22-13-7-5-12(20)6-8-13;/h5-8H,3-4,9-11H2,1-2H3,(H3-,21,22,23,25,26);1H
InChIKeyKHZBGXXBYSCMSO-UHFFFAOYSA-N
XLogP1.06
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.85
LogP ≤ 51.06
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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Related Compounds

2-({[(3,4-Dichlorophenyl)amino]carbonyl}amino)-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 999758
N,N-diethyl-5-methyl-4-oxo-3-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 1075653
3-[6-acetyl-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-1,1-diethylurea
CID 9845766
1-[5-Tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea
CID 11511121
1-[5-Tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea
CID 11568587
1-[5-Tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea
CID 11633476
tert-butyl 6-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]hexanoate
CID 73504828
2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
CID 118269730
4-[(4-Chlorophenyl)carbamoylamino]-11-methyl-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
CID 118269827
2-[(4-chlorophenyl)carbamoylamino]-6-(cyclohexylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
CID 118269894
2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-naphthalen-1-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 118270126
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?
The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide (CID 118269884) is 2-[(4-chlorophenyl)carbamoylamino]-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamoylamino]-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?
The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide is CC[N+]1(CC)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-].
What is the InChIKey of 2-[(4-chlorophenyl)carbamoylamino]-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?
The InChIKey is KHZBGXXBYSCMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2S.HI/c1-3-24(4-2)10-9-14-15(11-24)27-18(16(14)17(21)25)23-19(26)22-13-7-5-12(20)6-8-13;/h5-8H,3-4,9-11H2,1-2H3,(H3-,21,22,23,25,26);1H.
What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?
2-[(4-chlorophenyl)carbamoylamino]-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide has a molecular weight of 534.85 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]-6,6-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide is sourced from PubChem (CID 118269884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).