N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C12H12N2O2S3 — CID 4737162

IUPACN-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NN1C(=O)CSC1=S)c1csc2c1CCCC2
InChIInChI=1S/C12H12N2O2S3/c15-10-6-19-12(17)14(10)13-11(16)8-5-18-9-4-2-1-3-7(8)9/h5H,1-4,6H2,(H,13,16)
InChIKeySCHVBMYMIMMCSO-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.13
Rot. Bonds2

About N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4737162) has the molecular formula C12H12N2O2S3 and a molecular weight of 312.44 g/mol. Its IUPAC name is N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4737162
Molecular FormulaC12H12N2O2S3
Molecular Weight312.44 g/mol
Exact Mass312.01
IUPAC NameN-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NN1C(=O)CSC1=S)c1csc2c1CCCC2
InChIInChI=1S/C12H12N2O2S3/c15-10-6-19-12(17)14(10)13-11(16)8-5-18-9-4-2-1-3-7(8)9/h5H,1-4,6H2,(H,13,16)
InChIKeySCHVBMYMIMMCSO-UHFFFAOYSA-N
XLogP2.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3'-Methylthio-4',5',6',7'-tetrahydrospiro(1,3-dithiane-2,4'-benzo[c]thiophene)-1-carboxhydrazide
CID 2820940
Spiro{1,3-dithiolane[2,7']-3'-(acetyl)carbazoyl-1'-methylthio-4',5',6',7'-tetrahydrobenzo[c]thiophene}
CID 2820964
N-[(5Z)-4-oxo-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]benzamide
CID 1591878
N-(1,3-dioxooctahydro-2H-isoindol-2-yl)-4-ethyl-5-methyl-3-thiophenecarboxamide
CID 5212353
4,5,6,7-Tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2060878
4,5,6,7-Tetrahydro-1-benzothiophene-3-carbohydrazide
CID 766764
4,5,6,7-Tetrahydrobenzo[b]thiophene-3-carboxamide
CID 13308348
N'-(2-sulfanylacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 146019227
3,4-difluoro-N-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide
CID 2383904
3,4-difluoro-N-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide
CID 2383905
3,4-difluoro-N-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide
CID 3896996
4-fluoro-N-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzamide
CID 4682964

Frequently Asked Questions

What is the IUPAC name of N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4737162) is N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NN1C(=O)CSC1=S)c1csc2c1CCCC2.
What is the InChIKey of N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SCHVBMYMIMMCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S3/c15-10-6-19-12(17)14(10)13-11(16)8-5-18-9-4-2-1-3-7(8)9/h5H,1-4,6H2,(H,13,16).
What are the key properties of N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 312.44 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4737162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).