propan-2-yl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate

C19H18ClNO3S2 — CID 3337583

IUPACpropan-2-yl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C19H18ClNO3S2/c1-9(2)24-19(23)14-10(3)11(4)25-18(14)21-17(22)16-15(20)12-7-5-6-8-13(12)26-16/h5-9H,1-4H3,(H,21,22)
InChIKeyHLMYEASBQZZWRE-UHFFFAOYSA-N
MW407.94 g/mol
LogP6.05
Rot. Bonds4

About propan-2-yl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate

propan-2-yl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3337583) has the molecular formula C19H18ClNO3S2 and a molecular weight of 407.94 g/mol. Its IUPAC name is propan-2-yl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID3337583
Molecular FormulaC19H18ClNO3S2
Molecular Weight407.94 g/mol
Exact Mass407.04
IUPAC Namepropan-2-yl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C19H18ClNO3S2/c1-9(2)24-19(23)14-10(3)11(4)25-18(14)21-17(22)16-15(20)12-7-5-6-8-13(12)26-16/h5-9H,1-4H3,(H,21,22)
InChIKeyHLMYEASBQZZWRE-UHFFFAOYSA-N
XLogP6.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.94
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-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

methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1220521
dimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 3293639
propan-2-yl 4,5-dimethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 5211672
propan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4205923
O-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
CID 780000
propan-2-yl 2-[(5-chloro-2-methoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 5185070
1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 16528489
3-chloro-N-(2-propan-2-ylpyrazol-3-yl)-1-benzothiophene-2-carboxamide
CID 30183448
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5146460
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2853148
propan-2-yl 2-[(4-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1293111
propan-2-yl 2-[(5-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3418853

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 3337583) is propan-2-yl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is Cc1sc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)OC(C)C)c1C.
What is the InChIKey of propan-2-yl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is HLMYEASBQZZWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3S2/c1-9(2)24-19(23)14-10(3)11(4)25-18(14)21-17(22)16-15(20)12-7-5-6-8-13(12)26-16/h5-9H,1-4H3,(H,21,22).
What are the key properties of propan-2-yl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
propan-2-yl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 407.94 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3337583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).