1,1-dioxo-N-[phenyl(thiophen-2-yl)methyl]thiolane-3-carboxamide

C16H17NO3S2 — CID 18090427

IUPAC1,1-dioxo-N-[phenyl(thiophen-2-yl)methyl]thiolane-3-carboxamide
SMILESO=C(NC(c1ccccc1)c1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H17NO3S2/c18-16(13-8-10-22(19,20)11-13)17-15(14-7-4-9-21-14)12-5-2-1-3-6-12/h1-7,9,13,15H,8,10-11H2,(H,17,18)
InChIKeyDJIBQZWOSBAFDA-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.39
Rot. Bonds4

About 1,1-dioxo-N-[phenyl(thiophen-2-yl)methyl]thiolane-3-carboxamide

1,1-dioxo-N-[phenyl(thiophen-2-yl)methyl]thiolane-3-carboxamide (PubChem CID 18090427) has the molecular formula C16H17NO3S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1,1-dioxo-N-[phenyl(thiophen-2-yl)methyl]thiolane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-[phenyl(thiophen-2-yl)methyl]thiolane-3-carboxamide
PubChem CID18090427
Molecular FormulaC16H17NO3S2
Molecular Weight335.45 g/mol
Exact Mass335.06
IUPAC Name1,1-dioxo-N-[phenyl(thiophen-2-yl)methyl]thiolane-3-carboxamide
SMILESO=C(NC(c1ccccc1)c1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H17NO3S2/c18-16(13-8-10-22(19,20)11-13)17-15(14-7-4-9-21-14)12-5-2-1-3-6-12/h1-7,9,13,15H,8,10-11H2,(H,17,18)
InChIKeyDJIBQZWOSBAFDA-UHFFFAOYSA-N
XLogP2.39
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-benzhydryl-1,1-dioxothiolane-3-carboxamide
CID 26691772
(3R)-N-[(S)-(4-methoxyphenyl)-phenylmethyl]-1,1-dioxothiolane-3-carboxamide
CID 51925015
(3R)-N-[(R)-(4-methoxyphenyl)-phenylmethyl]-1,1-dioxothiolane-3-carboxamide
CID 51925014
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 124737319
(2R)-N-[(S)-phenyl(thiophen-2-yl)methyl]oxolane-2-carboxamide
CID 38010742
(3R)-1-methyl-5-oxo-N-[(R)-phenyl(thiophen-2-yl)methyl]pyrrolidine-3-carboxamide
CID 94092118
4-amino-N-[phenyl(thiophen-2-yl)methyl]cyclopent-2-ene-1-carboxamide
CID 79209714
1-cyclopentyl-5-oxo-N-[phenyl(thiophen-2-yl)methyl]pyrrolidine-3-carboxamide
CID 46566073
N-(2,2-diphenylethyl)-1,1-dioxothiolane-3-carboxamide
CID 134012964
N-(2-amino-2-hydroxyimino-1-phenylethyl)-1,1-dioxothiolane-3-carboxamide
CID 77050060
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 40804196
(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid
CID 93306016

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[phenyl(thiophen-2-yl)methyl]thiolane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-[phenyl(thiophen-2-yl)methyl]thiolane-3-carboxamide (CID 18090427) is 1,1-dioxo-N-[phenyl(thiophen-2-yl)methyl]thiolane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-[phenyl(thiophen-2-yl)methyl]thiolane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-[phenyl(thiophen-2-yl)methyl]thiolane-3-carboxamide is O=C(NC(c1ccccc1)c1cccs1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-[phenyl(thiophen-2-yl)methyl]thiolane-3-carboxamide?
The InChIKey is DJIBQZWOSBAFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S2/c18-16(13-8-10-22(19,20)11-13)17-15(14-7-4-9-21-14)12-5-2-1-3-6-12/h1-7,9,13,15H,8,10-11H2,(H,17,18).
What are the key properties of 1,1-dioxo-N-[phenyl(thiophen-2-yl)methyl]thiolane-3-carboxamide?
1,1-dioxo-N-[phenyl(thiophen-2-yl)methyl]thiolane-3-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[phenyl(thiophen-2-yl)methyl]thiolane-3-carboxamide is sourced from PubChem (CID 18090427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).