N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1,3-benzodioxole-5-carboxamide

C17H15NO3S — CID 9118142

IUPACN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@@H]1CCSc2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO3S/c19-17(11-5-6-14-15(9-11)21-10-20-14)18-13-7-8-22-16-4-2-1-3-12(13)16/h1-6,9,13H,7-8,10H2,(H,18,19)/t13-/m1/s1
InChIKeyQXVSWGOSJRSDKY-CYBMUJFWSA-N
MW313.38 g/mol
LogP3.38
Rot. Bonds2

About N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1,3-benzodioxole-5-carboxamide

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 9118142) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID9118142
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@@H]1CCSc2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO3S/c19-17(11-5-6-14-15(9-11)21-10-20-14)18-13-7-8-22-16-4-2-1-3-12(13)16/h1-6,9,13H,7-8,10H2,(H,18,19)/t13-/m1/s1
InChIKeyQXVSWGOSJRSDKY-CYBMUJFWSA-N
XLogP3.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide
CID 43697769
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-fluoropyridine-4-carboxamide
CID 61292904
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzamide
CID 7536993
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide
CID 25324948
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
CID 42952552
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 9327585
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 7678486
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 86944312
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 8899013
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfamoyl)benzamide
CID 41176413
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-iodobenzamide
CID 51173241
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2,5-dimethylthiophene-3-carboxamide
CID 8893170

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1,3-benzodioxole-5-carboxamide (CID 9118142) is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1,3-benzodioxole-5-carboxamide is O=C(N[C@@H]1CCSc2ccccc21)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QXVSWGOSJRSDKY-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H15NO3S/c19-17(11-5-6-14-15(9-11)21-10-20-14)18-13-7-8-22-16-4-2-1-3-12(13)16/h1-6,9,13H,7-8,10H2,(H,18,19)/t13-/m1/s1.
What are the key properties of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1,3-benzodioxole-5-carboxamide?
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 313.38 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 9118142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).