ethyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H24N2O2S3 — CID 19677701

IUPACethyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccccc2Sc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C24H24N2O2S3/c1-2-28-23(27)21-17-12-6-8-14-19(17)31-22(21)26-24(29)25-18-13-7-9-15-20(18)30-16-10-4-3-5-11-16/h3-5,7,9-11,13,15H,2,6,8,12,14H2,1H3,(H2,25,26,29)
InChIKeyGVKUMFSSKKAPEV-UHFFFAOYSA-N
MW468.67 g/mol
LogP6.76
Rot. Bonds6

About ethyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19677701) has the molecular formula C24H24N2O2S3 and a molecular weight of 468.67 g/mol. Its IUPAC name is ethyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19677701
Molecular FormulaC24H24N2O2S3
Molecular Weight468.67 g/mol
Exact Mass468.10
IUPAC Nameethyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccccc2Sc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C24H24N2O2S3/c1-2-28-23(27)21-17-12-6-8-14-19(17)31-22(21)26-24(29)25-18-13-7-9-15-20(18)30-16-10-4-3-5-11-16/h3-5,7,9-11,13,15H,2,6,8,12,14H2,1H3,(H2,25,26,29)
InChIKeyGVKUMFSSKKAPEV-UHFFFAOYSA-N
XLogP6.76
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.67
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19677695
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19677704
diethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 19677708
ethyl 2-[(2-methoxyphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1290620
ethyl 2-(benzylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2861814
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19687902
ethyl 2-[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19317409
ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19678190
propyl 2-(naphthalen-1-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 166635408
ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19655476

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19677701) is ethyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccccc2Sc2ccccc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GVKUMFSSKKAPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S3/c1-2-28-23(27)21-17-12-6-8-14-19(17)31-22(21)26-24(29)25-18-13-7-9-15-20(18)30-16-10-4-3-5-11-16/h3-5,7,9-11,13,15H,2,6,8,12,14H2,1H3,(H2,25,26,29).
What are the key properties of ethyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 468.67 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19677701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).