2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(1-cyclobutylethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide

C24H30ClN2O2S+ — CID 158561982

IUPAC2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(1-cyclobutylethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide
SMILESCC(C1CCC1)[N+]1(C)CCc2c(sc(CC(=O)Cc3ccc(Cl)cc3)c2C(N)=O)C1
InChIInChI=1S/C24H29ClN2O2S/c1-15(17-4-3-5-17)27(2)11-10-20-22(14-27)30-21(23(20)24(26)29)13-19(28)12-16-6-8-18(25)9-7-16/h6-9,15,17H,3-5,10-14H2,1-2H3,(H-,26,29)/p+1
InChIKeyXAKZDRIECGFNBS-UHFFFAOYSA-O
MW446.04 g/mol
LogP4.55
Rot. Bonds7

About 2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(1-cyclobutylethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide

2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(1-cyclobutylethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide (PubChem CID 158561982) has the molecular formula C24H30ClN2O2S+ and a molecular weight of 446.04 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(1-cyclobutylethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(1-cyclobutylethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide
PubChem CID158561982
Molecular FormulaC24H30ClN2O2S+
Molecular Weight446.04 g/mol
Exact Mass445.17
IUPAC Name2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(1-cyclobutylethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide
SMILESCC(C1CCC1)[N+]1(C)CCc2c(sc(CC(=O)Cc3ccc(Cl)cc3)c2C(N)=O)C1
InChIInChI=1S/C24H29ClN2O2S/c1-15(17-4-3-5-17)27(2)11-10-20-22(14-27)30-21(23(20)24(26)29)13-19(28)12-16-6-8-18(25)9-7-16/h6-9,15,17H,3-5,10-14H2,1-2H3,(H-,26,29)/p+1
InChIKeyXAKZDRIECGFNBS-UHFFFAOYSA-O
XLogP4.55
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.04
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(cyclopropylmethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
CID 161116227
6-(3-amino-3-oxopropyl)-2-[3-(4-chlorophenyl)-2-oxopropyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 161135643
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
(8R)-4-[3-(4-chlorophenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide
CID 158882062
(6S)-2-[[2-(4-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7026353
2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41362422
11-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide
CID 146781436
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
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-(2-hydroxyethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
CID 118307427
2-[[(4-chlorophenyl)-methylcarbamoyl]amino]-6-ethyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 118307316
propan-2-yl 2-[[2-(4-chlorophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3631800

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(1-cyclobutylethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(1-cyclobutylethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide (CID 158561982) is 2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(1-cyclobutylethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(1-cyclobutylethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(1-cyclobutylethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide is CC(C1CCC1)[N+]1(C)CCc2c(sc(CC(=O)Cc3ccc(Cl)cc3)c2C(N)=O)C1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(1-cyclobutylethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide?
The InChIKey is XAKZDRIECGFNBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29ClN2O2S/c1-15(17-4-3-5-17)27(2)11-10-20-22(14-27)30-21(23(20)24(26)29)13-19(28)12-16-6-8-18(25)9-7-16/h6-9,15,17H,3-5,10-14H2,1-2H3,(H-,26,29)/p+1.
What are the key properties of 2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(1-cyclobutylethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide?
2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(1-cyclobutylethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide has a molecular weight of 446.04 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-2-oxopropyl]-6-(1-cyclobutylethyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide is sourced from PubChem (CID 158561982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).