N-(3-oxo-7-phenylsulfanyl-1,2-dihydroinden-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide

C28H29N3O2S — CID 158600607

IUPACN-(3-oxo-7-phenylsulfanyl-1,2-dihydroinden-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide
SMILESO=C(Nc1ccc(Sc2ccccc2)c2c1C(=O)CC2)c1ccc(NCCN2CCCC2)cc1
InChIInChI=1S/C28H29N3O2S/c32-25-14-12-23-26(34-22-6-2-1-3-7-22)15-13-24(27(23)25)30-28(33)20-8-10-21(11-9-20)29-16-19-31-17-4-5-18-31/h1-3,6-11,13,15,29H,4-5,12,14,16-19H2,(H,30,33)
InChIKeyGKVJQJLDWJUPBM-UHFFFAOYSA-N
MW471.63 g/mol
LogP5.73
Rot. Bonds8

About N-(3-oxo-7-phenylsulfanyl-1,2-dihydroinden-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide

N-(3-oxo-7-phenylsulfanyl-1,2-dihydroinden-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide (PubChem CID 158600607) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is N-(3-oxo-7-phenylsulfanyl-1,2-dihydroinden-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide.

Molecular Properties

Compound NameN-(3-oxo-7-phenylsulfanyl-1,2-dihydroinden-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide
PubChem CID158600607
Molecular FormulaC28H29N3O2S
Molecular Weight471.63 g/mol
Exact Mass471.20
IUPAC NameN-(3-oxo-7-phenylsulfanyl-1,2-dihydroinden-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide
SMILESO=C(Nc1ccc(Sc2ccccc2)c2c1C(=O)CC2)c1ccc(NCCN2CCCC2)cc1
InChIInChI=1S/C28H29N3O2S/c32-25-14-12-23-26(34-22-6-2-1-3-7-22)15-13-24(27(23)25)30-28(33)20-8-10-21(11-9-20)29-16-19-31-17-4-5-18-31/h1-3,6-11,13,15,29H,4-5,12,14,16-19H2,(H,30,33)
InChIKeyGKVJQJLDWJUPBM-UHFFFAOYSA-N
XLogP5.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[7-(2-methoxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-piperidin-1-ylethylamino)benzamide
CID 157396417
N-(3-oxo-7-phenyl-1,2-dihydroisoindol-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide
CID 122639077
N-(7-anilino-3-oxo-1,2-dihydroinden-4-yl)-4-(2-hydroxyethylamino)benzamide
CID 160848649
N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-(2-piperidin-1-ylethylamino)benzamide;hydrochloride
CID 122639499
N-[7-(2-methyl-1,3-benzoxazol-7-yl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide
CID 159069224
N-[7-(3-amino-2-hydroxyphenyl)-3-oxo-1,2-dihydroinden-4-yl]-4-(2-morpholin-4-ylethylamino)benzamide
CID 161482084
N-[7-[3-methyl-5-(trifluoromethyl)anilino]-3-oxo-1,2-dihydroinden-4-yl]-4-(3-piperidin-1-ylpropylamino)benzamide
CID 160939097
N-[3-oxo-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1,2-dihydroinden-4-yl]benzamide
CID 148771618
N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-[2-(4-methylpiperazin-1-yl)ethylamino]benzamide
CID 122639099
N-[7-(2,3-dimethylanilino)-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-pyrrolidin-1-ylethylamino)benzamide
CID 122639622
N-[7-[(3-methylphenyl)methyl]-3-oxo-1,2-dihydroisoindol-4-yl]-4-(2-piperidin-1-ylethylamino)benzamide
CID 158367827
N-[7-(furan-2-yl)-3-oxo-1,2-dihydroinden-4-yl]-4-(3-methoxypropylamino)benzamide
CID 147020302

Frequently Asked Questions

What is the IUPAC name of N-(3-oxo-7-phenylsulfanyl-1,2-dihydroinden-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide?
The IUPAC name of N-(3-oxo-7-phenylsulfanyl-1,2-dihydroinden-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide (CID 158600607) is N-(3-oxo-7-phenylsulfanyl-1,2-dihydroinden-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide.
What is the SMILES notation for N-(3-oxo-7-phenylsulfanyl-1,2-dihydroinden-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide?
The canonical SMILES for N-(3-oxo-7-phenylsulfanyl-1,2-dihydroinden-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide is O=C(Nc1ccc(Sc2ccccc2)c2c1C(=O)CC2)c1ccc(NCCN2CCCC2)cc1.
What is the InChIKey of N-(3-oxo-7-phenylsulfanyl-1,2-dihydroinden-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide?
The InChIKey is GKVJQJLDWJUPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S/c32-25-14-12-23-26(34-22-6-2-1-3-7-22)15-13-24(27(23)25)30-28(33)20-8-10-21(11-9-20)29-16-19-31-17-4-5-18-31/h1-3,6-11,13,15,29H,4-5,12,14,16-19H2,(H,30,33).
What are the key properties of N-(3-oxo-7-phenylsulfanyl-1,2-dihydroinden-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide?
N-(3-oxo-7-phenylsulfanyl-1,2-dihydroinden-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide has a molecular weight of 471.63 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxo-7-phenylsulfanyl-1,2-dihydroinden-4-yl)-4-(2-pyrrolidin-1-ylethylamino)benzamide is sourced from PubChem (CID 158600607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).