(3S)-N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide

C11H15NO3S2 — CID 94200158

IUPAC(3S)-N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2CCS(=O)(=O)C2)s1
InChIInChI=1S/C11H15NO3S2/c1-8-2-3-10(16-8)6-12-11(13)9-4-5-17(14,15)7-9/h2-3,9H,4-7H2,1H3,(H,12,13)/t9-/m1/s1
InChIKeyXDHASLLXYXESFS-SECBINFHSA-N
MW273.38 g/mol
LogP1.11
Rot. Bonds3

About (3S)-N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide

(3S)-N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 94200158) has the molecular formula C11H15NO3S2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (3S)-N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID94200158
Molecular FormulaC11H15NO3S2
Molecular Weight273.38 g/mol
Exact Mass273.05
IUPAC Name(3S)-N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2CCS(=O)(=O)C2)s1
InChIInChI=1S/C11H15NO3S2/c1-8-2-3-10(16-8)6-12-11(13)9-4-5-17(14,15)7-9/h2-3,9H,4-7H2,1H3,(H,12,13)/t9-/m1/s1
InChIKeyXDHASLLXYXESFS-SECBINFHSA-N
XLogP1.11
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 64905801
1-(cyclopropanecarbonyl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-4-carboxamide
CID 47043676
N-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 47250589
N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 107231377
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111142188
N-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18157738
N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothian-4-amine
CID 43614827
1-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 45195394
3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea
CID 95328081
N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18156664
(3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide
CID 95254525
1-N-[(5-methylthiophen-2-yl)methyl]piperidine-1,4-dicarboxamide
CID 47238607

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3S)-N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide (CID 94200158) is (3S)-N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3S)-N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide is Cc1ccc(CNC(=O)[C@@H]2CCS(=O)(=O)C2)s1.
What is the InChIKey of (3S)-N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is XDHASLLXYXESFS-SECBINFHSA-N. The full InChI is InChI=1S/C11H15NO3S2/c1-8-2-3-10(16-8)6-12-11(13)9-4-5-17(14,15)7-9/h2-3,9H,4-7H2,1H3,(H,12,13)/t9-/m1/s1.
What are the key properties of (3S)-N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide?
(3S)-N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 273.38 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 94200158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).