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

C19H22N2O4S3 — CID 19655476

IUPACethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccsc2C(=O)OC)sc2c1CCCCC2
InChIInChI=1S/C19H22N2O4S3/c1-3-25-17(22)14-11-7-5-4-6-8-13(11)28-16(14)21-19(26)20-12-9-10-27-15(12)18(23)24-2/h9-10H,3-8H2,1-2H3,(H2,20,21,26)
InChIKeyPLFZJSPPFHHKMY-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.85
Rot. Bonds5

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

ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 19655476) has the molecular formula C19H22N2O4S3 and a molecular weight of 438.60 g/mol. Its IUPAC name is ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID19655476
Molecular FormulaC19H22N2O4S3
Molecular Weight438.60 g/mol
Exact Mass438.07
IUPAC Nameethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccsc2C(=O)OC)sc2c1CCCCC2
InChIInChI=1S/C19H22N2O4S3/c1-3-25-17(22)14-11-7-5-4-6-8-13(11)28-16(14)21-19(26)20-12-9-10-27-15(12)18(23)24-2/h9-10H,3-8H2,1-2H3,(H2,20,21,26)
InChIKeyPLFZJSPPFHHKMY-UHFFFAOYSA-N
XLogP4.85
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19678190
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846
ethyl 2-(thiophen-2-ylmethylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19653590
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2210109
ethyl 2-[(2-methoxyphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1290620
ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1420371
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-[(4-fluoro-2-nitrophenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19687415
ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15569155
ethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2206945
methyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19678183

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 19655476) is ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccsc2C(=O)OC)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is PLFZJSPPFHHKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S3/c1-3-25-17(22)14-11-7-5-4-6-8-13(11)28-16(14)21-19(26)20-12-9-10-27-15(12)18(23)24-2/h9-10H,3-8H2,1-2H3,(H2,20,21,26).
What are the key properties of ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 438.60 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19655476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).