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

C19H24ClIN4O2S — CID 118269730

IUPAC2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
SMILESCC(C)[N+]1(C)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
InChIInChI=1S/C19H23ClN4O2S.HI/c1-11(2)24(3)9-8-14-15(10-24)27-18(16(14)17(21)25)23-19(26)22-13-6-4-12(20)5-7-13;/h4-7,11H,8-10H2,1-3H3,(H3-,21,22,23,25,26);1H
InChIKeyUMUYFEKWYCMQOY-UHFFFAOYSA-N
MW534.85 g/mol
LogP1.06
Rot. Bonds4

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

2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide (PubChem CID 118269730) has the molecular formula C19H24ClIN4O2S and a molecular weight of 534.85 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
PubChem CID118269730
Molecular FormulaC19H24ClIN4O2S
Molecular Weight534.85 g/mol
Exact Mass534.04
IUPAC Name2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
SMILESCC(C)[N+]1(C)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[I-]
InChIInChI=1S/C19H23ClN4O2S.HI/c1-11(2)24(3)9-8-14-15(10-24)27-18(16(14)17(21)25)23-19(26)22-13-6-4-12(20)5-7-13;/h4-7,11H,8-10H2,1-3H3,(H3-,21,22,23,25,26);1H
InChIKeyUMUYFEKWYCMQOY-UHFFFAOYSA-N
XLogP1.06
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
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-[(4-chlorophenyl)carbamoylamino]-6-(2-hydroxyethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
CID 118307427
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-[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-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7458326
(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
[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-trimethylazanium
CID 118307311
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 69444849
6-(azetidin-1-yl)-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 118307363
2-[(4-bromophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 69453067
(1S)-4-[(4-chlorophenyl)carbamoylamino]-11-methyl-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
CID 154731047
2-[[(4-chlorophenyl)-methylcarbamoyl]amino]-6-ethyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 118307316

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-propan-2-yl-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-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide (CID 118269730) is 2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-propan-2-yl-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-propan-2-yl-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-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide is CC(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-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?
The InChIKey is UMUYFEKWYCMQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2S.HI/c1-11(2)24(3)9-8-14-15(10-24)27-18(16(14)17(21)25)23-19(26)22-13-6-4-12(20)5-7-13;/h4-7,11H,8-10H2,1-3H3,(H3-,21,22,23,25,26);1H.
What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide?
2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-propan-2-yl-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, 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-methyl-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide is sourced from PubChem (CID 118269730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).