methyl 4-[[[4-chloro-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)phenyl]-sulfanylcarbamoyl]amino]thiophene-3-carboxylate

C18H16Cl2N2O5S2 — CID 173282803

IUPACmethyl 4-[[[4-chloro-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)phenyl]-sulfanylcarbamoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)C(Cl)=Cc1cc(N(S)C(=O)Nc2cscc2C(=O)OC)ccc1Cl
InChIInChI=1S/C18H16Cl2N2O5S2/c1-3-27-17(24)14(20)7-10-6-11(4-5-13(10)19)22(28)18(25)21-15-9-29-8-12(15)16(23)26-2/h4-9,28H,3H2,1-2H3,(H,21,25)
InChIKeyXSWCUOKZDSWRJS-UHFFFAOYSA-N
MW475.38 g/mol
LogP5.21
Rot. Bonds6

About methyl 4-[[[4-chloro-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)phenyl]-sulfanylcarbamoyl]amino]thiophene-3-carboxylate

methyl 4-[[[4-chloro-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)phenyl]-sulfanylcarbamoyl]amino]thiophene-3-carboxylate (PubChem CID 173282803) has the molecular formula C18H16Cl2N2O5S2 and a molecular weight of 475.38 g/mol. Its IUPAC name is methyl 4-[[[4-chloro-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)phenyl]-sulfanylcarbamoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[4-chloro-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)phenyl]-sulfanylcarbamoyl]amino]thiophene-3-carboxylate
PubChem CID173282803
Molecular FormulaC18H16Cl2N2O5S2
Molecular Weight475.38 g/mol
Exact Mass473.99
IUPAC Namemethyl 4-[[[4-chloro-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)phenyl]-sulfanylcarbamoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)C(Cl)=Cc1cc(N(S)C(=O)Nc2cscc2C(=O)OC)ccc1Cl
InChIInChI=1S/C18H16Cl2N2O5S2/c1-3-27-17(24)14(20)7-10-6-11(4-5-13(10)19)22(28)18(25)21-15-9-29-8-12(15)16(23)26-2/h4-9,28H,3H2,1-2H3,(H,21,25)
InChIKeyXSWCUOKZDSWRJS-UHFFFAOYSA-N
XLogP5.21
TPSA84.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.38
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 4-[[[4-chloro-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)phenyl]-sulfanylcarbamoyl]amino]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 3-(5-amino-2-chlorophenyl)-2-chloroprop-2-enoate
CID 54470085
diethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate
CID 126455488
ethyl (Z)-2-chloro-3-(2-chlorophenyl)prop-2-enoate
CID 13428145
ethyl (Z)-2-chloro-3-[2-chloro-5-[2-(2-formylcyclohexen-1-yl)-2-oxoethyl]phenyl]prop-2-enoate
CID 142182518
ethyl 2-chloro-3-[2-chloro-5-(2,3-dicarbamoylcyclohex-2-en-1-yl)phenyl]prop-2-enoate
CID 173314490
ethyl 4-[(2,5-dichloropyrimidin-4-yl)amino]thiophene-3-carboxylate
CID 170553588
ethyl (Z)-2-chloro-3-[2-chloro-5-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)phenyl]prop-2-enoate
CID 170377307
methyl 2-chloro-5-[(2-ethoxy-2-oxoethyl)-thiophen-2-ylsulfonylamino]benzoate
CID 100551525
dimethyl thiophene-3,4-dicarboxylate
CID 58401193
methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
CID 146010455
methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate
CID 79809249
ethyl 2-[2,4-dichloro-5-[(2-ethoxy-2-oxoacetyl)amino]anilino]-2-oxoacetate
CID 12897311

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-chloro-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)phenyl]-sulfanylcarbamoyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-[[[4-chloro-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)phenyl]-sulfanylcarbamoyl]amino]thiophene-3-carboxylate (CID 173282803) is methyl 4-[[[4-chloro-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)phenyl]-sulfanylcarbamoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-[[[4-chloro-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)phenyl]-sulfanylcarbamoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-[[[4-chloro-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)phenyl]-sulfanylcarbamoyl]amino]thiophene-3-carboxylate is CCOC(=O)C(Cl)=Cc1cc(N(S)C(=O)Nc2cscc2C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 4-[[[4-chloro-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)phenyl]-sulfanylcarbamoyl]amino]thiophene-3-carboxylate?
The InChIKey is XSWCUOKZDSWRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O5S2/c1-3-27-17(24)14(20)7-10-6-11(4-5-13(10)19)22(28)18(25)21-15-9-29-8-12(15)16(23)26-2/h4-9,28H,3H2,1-2H3,(H,21,25).
What are the key properties of methyl 4-[[[4-chloro-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)phenyl]-sulfanylcarbamoyl]amino]thiophene-3-carboxylate?
methyl 4-[[[4-chloro-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)phenyl]-sulfanylcarbamoyl]amino]thiophene-3-carboxylate has a molecular weight of 475.38 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-chloro-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)phenyl]-sulfanylcarbamoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 173282803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).