dimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

C18H14ClNO5S2 — CID 3293639

IUPACdimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)OC)c1C
InChIInChI=1S/C18H14ClNO5S2/c1-8-11(17(22)24-2)16(27-13(8)18(23)25-3)20-15(21)14-12(19)9-6-4-5-7-10(9)26-14/h4-7H,1-3H3,(H,20,21)
InChIKeyAVCBGTDFTAFFIK-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.75
Rot. Bonds4

About dimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3293639) has the molecular formula C18H14ClNO5S2 and a molecular weight of 423.90 g/mol. Its IUPAC name is dimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID3293639
Molecular FormulaC18H14ClNO5S2
Molecular Weight423.90 g/mol
Exact Mass423.00
IUPAC Namedimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)OC)c1C
InChIInChI=1S/C18H14ClNO5S2/c1-8-11(17(22)24-2)16(27-13(8)18(23)25-3)20-15(21)14-12(19)9-6-4-5-7-10(9)26-14/h4-7H,1-3H3,(H,20,21)
InChIKeyAVCBGTDFTAFFIK-UHFFFAOYSA-N
XLogP4.75
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate 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

methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1220521
propan-2-yl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3337583
methyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 67512563
methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 39725242
methyl 2-benzamido-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061110
dimethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 843075
methyl 2-[(2-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17061365
methyl 2-acetamido-5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1129121
methyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 1015049
3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
CID 607033
3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 4203723
dimethyl 5-[(4-tert-butylbenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5177463

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate (CID 3293639) is dimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is AVCBGTDFTAFFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO5S2/c1-8-11(17(22)24-2)16(27-13(8)18(23)25-3)20-15(21)14-12(19)9-6-4-5-7-10(9)26-14/h4-7H,1-3H3,(H,20,21).
What are the key properties of dimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 423.90 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3293639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).