2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide

C16H18ClN4O2S+ — CID 7458326

IUPAC2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
SMILESC[NH+]1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1
InChIInChI=1S/C16H17ClN4O2S/c1-21-7-6-11-12(8-21)24-15(13(11)14(18)22)20-16(23)19-10-4-2-9(17)3-5-10/h2-5H,6-8H2,1H3,(H2,18,22)(H2,19,20,23)/p+1
InChIKeyBOPHYJSZKAAGPC-UHFFFAOYSA-O
MW365.87 g/mol
LogP1.72
Rot. Bonds3

About 2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide

2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide (PubChem CID 7458326) has the molecular formula C16H18ClN4O2S+ and a molecular weight of 365.87 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
PubChem CID7458326
Molecular FormulaC16H18ClN4O2S+
Molecular Weight365.87 g/mol
Exact Mass365.08
IUPAC Name2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
SMILESC[NH+]1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1
InChIInChI=1S/C16H17ClN4O2S/c1-21-7-6-11-12(8-21)24-15(13(11)14(18)22)20-16(23)19-10-4-2-9(17)3-5-10/h2-5H,6-8H2,1H3,(H2,18,22)(H2,19,20,23)/p+1
InChIKeyBOPHYJSZKAAGPC-UHFFFAOYSA-O
XLogP1.72
TPSA88.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.87
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(4-bromophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 69453067
[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-trimethylazanium
CID 118307311
2-[(4-benzoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7095772
2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7095858
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
6-(azetidin-1-yl)-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 118307363
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-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 69444849
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-acetamido-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 28860773

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide (CID 7458326) is 2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide is C[NH+]1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.
What is the InChIKey of 2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
The InChIKey is BOPHYJSZKAAGPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17ClN4O2S/c1-21-7-6-11-12(8-21)24-15(13(11)14(18)22)20-16(23)19-10-4-2-9(17)3-5-10/h2-5H,6-8H2,1H3,(H2,18,22)(H2,19,20,23)/p+1.
What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide has a molecular weight of 365.87 g/mol, XLogP of 1.72, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide is sourced from PubChem (CID 7458326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).