N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3H-benzimidazole-5-carboxamide

C17H15N3O3S — CID 47017686

IUPACN-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3H-benzimidazole-5-carboxamide
SMILESO=C(NC1CCS(=O)(=O)c2ccccc21)c1ccc2nc[nH]c2c1
InChIInChI=1S/C17H15N3O3S/c21-17(11-5-6-14-15(9-11)19-10-18-14)20-13-7-8-24(22,23)16-4-2-1-3-12(13)16/h1-6,9-10,13H,7-8H2,(H,18,19)(H,20,21)
InChIKeyMJUUGTVJEPDOTO-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.21
Rot. Bonds2

About N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3H-benzimidazole-5-carboxamide

N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3H-benzimidazole-5-carboxamide (PubChem CID 47017686) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3H-benzimidazole-5-carboxamide
PubChem CID47017686
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC NameN-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3H-benzimidazole-5-carboxamide
SMILESO=C(NC1CCS(=O)(=O)c2ccccc21)c1ccc2nc[nH]c2c1
InChIInChI=1S/C17H15N3O3S/c21-17(11-5-6-14-15(9-11)19-10-18-14)20-13-7-8-24(22,23)16-4-2-1-3-12(13)16/h1-6,9-10,13H,7-8H2,(H,18,19)(H,20,21)
InChIKeyMJUUGTVJEPDOTO-UHFFFAOYSA-N
XLogP2.21
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide
CID 25324948
N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3H-benzimidazole-5-carboxamide
CID 60735715
N-cycloheptyl-3H-benzimidazole-5-carboxamide
CID 27646859
N-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]benzamide
CID 167785074
N-[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 51877530
N-[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 95383304
N-(1,3-dimethylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide
CID 18723319
N-(3-aminocyclobutyl)-3H-benzimidazole-5-carboxamide
CID 43594956
N-(3-methylcyclopentyl)-3H-benzimidazole-5-carboxamide
CID 114549479
N-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-3H-benzimidazole-5-carboxamide
CID 91394335
4-[(2-bromophenoxy)methyl]-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 112839310
N-(3,5-dimethylcyclohexyl)-3H-benzimidazole-5-carboxamide
CID 64722974

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3H-benzimidazole-5-carboxamide (CID 47017686) is N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3H-benzimidazole-5-carboxamide is O=C(NC1CCS(=O)(=O)c2ccccc21)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3H-benzimidazole-5-carboxamide?
The InChIKey is MJUUGTVJEPDOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c21-17(11-5-6-14-15(9-11)19-10-18-14)20-13-7-8-24(22,23)16-4-2-1-3-12(13)16/h1-6,9-10,13H,7-8H2,(H,18,19)(H,20,21).
What are the key properties of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3H-benzimidazole-5-carboxamide?
N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3H-benzimidazole-5-carboxamide has a molecular weight of 341.39 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 47017686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).