N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide

C13H19NO3S2 — CID 7259974

IUPACN-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide
SMILESCCCCN(C(=O)c1cccs1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H19NO3S2/c1-2-3-7-14(11-6-9-19(16,17)10-11)13(15)12-5-4-8-18-12/h4-5,8,11H,2-3,6-7,9-10H2,1H3/t11-/m1/s1
InChIKeyROEWVDBNXMWPBX-LLVKDONJSA-N
MW301.43 g/mol
LogP2.18
Rot. Bonds5

About N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide

N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide (PubChem CID 7259974) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide
PubChem CID7259974
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC NameN-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide
SMILESCCCCN(C(=O)c1cccs1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H19NO3S2/c1-2-3-7-14(11-6-9-19(16,17)10-11)13(15)12-5-4-8-18-12/h4-5,8,11H,2-3,6-7,9-10H2,1H3/t11-/m1/s1
InChIKeyROEWVDBNXMWPBX-LLVKDONJSA-N
XLogP2.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide
CID 7222574
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]thiophene-2-carboxamide
CID 3798907
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7808044
N-butyl-N-(1,1-dioxothiolan-3-yl)-4-(thiophen-2-ylsulfonylamino)benzamide
CID 55984153
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]thiophene-2-carboxamide
CID 7379212
N-[[4-(diethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide
CID 7584198
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 18573594
6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119179473
N-(1-methylpiperidin-4-yl)-N-propylthiophene-2-carboxamide
CID 4231172
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide
CID 55377393
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide
CID 18573555

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide (CID 7259974) is N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide is CCCCN(C(=O)c1cccs1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide?
The InChIKey is ROEWVDBNXMWPBX-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19NO3S2/c1-2-3-7-14(11-6-9-19(16,17)10-11)13(15)12-5-4-8-18-12/h4-5,8,11H,2-3,6-7,9-10H2,1H3/t11-/m1/s1.
What are the key properties of N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide?
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide has a molecular weight of 301.43 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 7259974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).