N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-5-phenylthiophene-2-carboxamide

C16H17NO3S2 — CID 125418912

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-5-phenylthiophene-2-carboxamide
SMILESCc1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)sc1-c1ccccc1
InChIInChI=1S/C16H17NO3S2/c1-11-9-14(21-15(11)12-5-3-2-4-6-12)16(18)17-13-7-8-22(19,20)10-13/h2-6,9,13H,7-8,10H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyWYMGVBDMUGTADX-ZDUSSCGKSA-N
MW335.45 g/mol
LogP2.64
Rot. Bonds3

About N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-5-phenylthiophene-2-carboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-5-phenylthiophene-2-carboxamide (PubChem CID 125418912) has the molecular formula C16H17NO3S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-5-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-5-phenylthiophene-2-carboxamide
PubChem CID125418912
Molecular FormulaC16H17NO3S2
Molecular Weight335.45 g/mol
Exact Mass335.06
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-5-phenylthiophene-2-carboxamide
SMILESCc1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)sc1-c1ccccc1
InChIInChI=1S/C16H17NO3S2/c1-11-9-14(21-15(11)12-5-3-2-4-6-12)16(18)17-13-7-8-22(19,20)10-13/h2-6,9,13H,7-8,10H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyWYMGVBDMUGTADX-ZDUSSCGKSA-N
XLogP2.64
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-(1-methylpiperidin-4-yl)-5-phenylthiophene-2-carboxamide
CID 25236677
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylphenyl)benzamide
CID 95741050
N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylthiophene-2-carboxamide
CID 95574609
N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 96556888
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiophene-2-carboxamide
CID 30789391
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544
N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 27710092
N-(4-aminocyclohexyl)-5-(4-fluorophenyl)-4-methylthiophene-2-carboxamide
CID 119477809
N-(1,1-dioxothiolan-3-yl)-2-methyl-5-oxo-4-phenyl-1,2-oxazole-3-carboxamide
CID 110680868
4-methyl-N-(oxolan-2-ylmethyl)-5-phenylthiophene-2-carboxamide
CID 17174245

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-5-phenylthiophene-2-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-5-phenylthiophene-2-carboxamide (CID 125418912) is N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-5-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-5-phenylthiophene-2-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-5-phenylthiophene-2-carboxamide is Cc1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)sc1-c1ccccc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-5-phenylthiophene-2-carboxamide?
The InChIKey is WYMGVBDMUGTADX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17NO3S2/c1-11-9-14(21-15(11)12-5-3-2-4-6-12)16(18)17-13-7-8-22(19,20)10-13/h2-6,9,13H,7-8,10H2,1H3,(H,17,18)/t13-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-5-phenylthiophene-2-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-5-phenylthiophene-2-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-5-phenylthiophene-2-carboxamide is sourced from PubChem (CID 125418912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).