ethyl 2-(phenylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C19H22N2O2S2 — CID 1368296

IUPACethyl 2-(phenylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCCCC2
InChIInChI=1S/C19H22N2O2S2/c1-2-23-18(22)16-14-11-7-4-8-12-15(14)25-17(16)21-19(24)20-13-9-5-3-6-10-13/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3,(H2,20,21,24)
InChIKeyKDFGYUFFWXLHOI-UHFFFAOYSA-N
MW374.53 g/mol
LogP5.00
Rot. Bonds4

About ethyl 2-(phenylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-(phenylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 1368296) has the molecular formula C19H22N2O2S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is ethyl 2-(phenylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(phenylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID1368296
Molecular FormulaC19H22N2O2S2
Molecular Weight374.53 g/mol
Exact Mass374.11
IUPAC Nameethyl 2-(phenylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCCCC2
InChIInChI=1S/C19H22N2O2S2/c1-2-23-18(22)16-14-11-7-4-8-12-15(14)25-17(16)21-19(24)20-13-9-5-3-6-10-13/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3,(H2,20,21,24)
InChIKeyKDFGYUFFWXLHOI-UHFFFAOYSA-N
XLogP5.00
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester
CID 988666
Ethyl 2-amino-4-(4-aminophenyl)thiophene-3-carboxylate
CID 60001348
Ethyl 2-amino-4-[4-(dimethylamino)phenyl]thiophene-3-carboxylate
CID 60965486
Methyl 5-tert-butyl-3-(3-phenylureido)thiophene-2-carboxylate
CID 4163701
Thiophene-3-carboxylic acid, 2-(((ethylamino)thioxomethyl)amino)-4-phenyl-, ethyl ester
CID 2375612
Thiophene-3-carboxylic acid, 2-(((methylamino)thioxomethyl)amino)-4-phenyl-, ethyl ester
CID 3076847
4,5-Dimethyl-2-(3-phenyl-thioureido)-thiophene-3-carboxylic acid ethyl ester
CID 809896
Ethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5258457
5-tert-Butyl-3-(3-p-tolyl-ureido)-thiophene-2-carboxylic acid methyl ester
CID 9950128
5-tert-Butyl-3-(3-p-tolyl-ureido)-thiophene-2-carboxylic acid propyl ester
CID 10156282
5-tert-Butyl-3-(3-p-tolyl-ureido)-thiophene-2-carboxylic acid isopropyl ester
CID 10177436

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(phenylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(phenylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 1368296) is ethyl 2-(phenylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(phenylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(phenylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-(phenylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is KDFGYUFFWXLHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S2/c1-2-23-18(22)16-14-11-7-4-8-12-15(14)25-17(16)21-19(24)20-13-9-5-3-6-10-13/h3,5-6,9-10H,2,4,7-8,11-12H2,1H3,(H2,20,21,24).
What are the key properties of ethyl 2-(phenylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-(phenylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 374.53 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(phenylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1368296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).