N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C24H22N2O2S — CID 46533370

IUPACN-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C24H22N2O2S/c27-23(21-15-18-8-7-16-5-1-2-6-20(16)22(18)29-21)25-19-11-9-17(10-12-19)24(28)26-13-3-4-14-26/h1-2,5-6,9-12,15H,3-4,7-8,13-14H2,(H,25,27)
InChIKeyYDJYHNXOOWOBCJ-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.00
Rot. Bonds3

About N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 46533370) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID46533370
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC NameN-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C24H22N2O2S/c27-23(21-15-18-8-7-16-5-1-2-6-20(16)22(18)29-21)25-19-11-9-17(10-12-19)24(28)26-13-3-4-14-26/h1-2,5-6,9-12,15H,3-4,7-8,13-14H2,(H,25,27)
InChIKeyYDJYHNXOOWOBCJ-UHFFFAOYSA-N
XLogP5.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 8701361
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 42490965
N-(4-imidazol-1-ylphenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 37189410
1-N,4-N-bis[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 17196721
N-[4-(azepane-1-carbonyl)phenyl]benzamide
CID 17153241
N-phenyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044285
N-[4-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 761867
N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 1490444
4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309
4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-N-phenylpiperidine-1-carboxamide
CID 134042293
N-[1-(furan-3-carbonyl)piperidin-4-yl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 38214359
1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 119415545

Frequently Asked Questions

What is the IUPAC name of N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 46533370) is N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is YDJYHNXOOWOBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c27-23(21-15-18-8-7-16-5-1-2-6-20(16)22(18)29-21)25-19-11-9-17(10-12-19)24(28)26-13-3-4-14-26/h1-2,5-6,9-12,15H,3-4,7-8,13-14H2,(H,25,27).
What are the key properties of N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 46533370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).