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

C18H22ClIN4O3S — CID 118307427

IUPAC2-[(4-chlorophenyl)carbamoylamino]-6-(2-hydroxyethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
SMILESC[N+]1(CCO)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
InChIInChI=1S/C18H21ClN4O3S.HI/c1-23(8-9-24)7-6-13-14(10-23)27-17(15(13)16(20)25)22-18(26)21-12-4-2-11(19)3-5-12;/h2-5,24H,6-10H2,1H3,(H3-,20,21,22,25,26);1H
InChIKeyWAZAUXWWXCKAQE-UHFFFAOYSA-N
MW536.82 g/mol
LogP-0.36
Rot. Bonds5

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

2-[(4-chlorophenyl)carbamoylamino]-6-(2-hydroxyethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide (PubChem CID 118307427) has the molecular formula C18H22ClIN4O3S and a molecular weight of 536.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-6-(2-hydroxyethyl)-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-hydroxyethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
PubChem CID118307427
Molecular FormulaC18H22ClIN4O3S
Molecular Weight536.82 g/mol
Exact Mass536.01
IUPAC Name2-[(4-chlorophenyl)carbamoylamino]-6-(2-hydroxyethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
SMILESC[N+]1(CCO)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
InChIInChI=1S/C18H21ClN4O3S.HI/c1-23(8-9-24)7-6-13-14(10-23)27-17(15(13)16(20)25)22-18(26)21-12-4-2-11(19)3-5-12;/h2-5,24H,6-10H2,1H3,(H3-,20,21,22,25,26);1H
InChIKeyWAZAUXWWXCKAQE-UHFFFAOYSA-N
XLogP-0.36
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.82
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-chlorophenyl)carbamoylamino]-6-[3-(dimethylamino)-3-oxopropyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 118307260
2-[(4-chlorophenyl)carbamoylamino]-6-[3-(dimethylamino)-3-oxopropyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride
CID 118307259
2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
CID 118307396
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
(2,2,2-trifluoroacetyl) 4-[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-6-yl]butanoate
CID 118307304
2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7458326
2-[[(4-chlorophenyl)-methylcarbamoyl]amino]-6-ethyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 118307316
[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-trimethylazanium
CID 118307311
2-[(4-chloronaphthalen-1-yl)carbamoylamino]-6-(2,2-dimethylpropyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride
CID 118307358
chloromethane;4-chloro-N-methylaniline;ethane;2-formamido-6,6-bis(3-hydroxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 144599979
6-(azetidin-1-yl)-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 118307363
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 69444849

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-(2-hydroxyethyl)-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-hydroxyethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide (CID 118307427) is 2-[(4-chlorophenyl)carbamoylamino]-6-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide is C[N+]1(CCO)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-].
What is the InChIKey of 2-[(4-chlorophenyl)carbamoylamino]-6-(2-hydroxyethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?
The InChIKey is WAZAUXWWXCKAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3S.HI/c1-23(8-9-24)7-6-13-14(10-23)27-17(15(13)16(20)25)22-18(26)21-12-4-2-11(19)3-5-12;/h2-5,24H,6-10H2,1H3,(H3-,20,21,22,25,26);1H.
What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-6-(2-hydroxyethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?
2-[(4-chlorophenyl)carbamoylamino]-6-(2-hydroxyethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide has a molecular weight of 536.82 g/mol, XLogP of -0.36, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamoylamino]-6-(2-hydroxyethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide is sourced from PubChem (CID 118307427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).