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

C17H14ClNO3S2 — CID 1220521

IUPACmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc(C)c1C
InChIInChI=1S/C17H14ClNO3S2/c1-8-9(2)23-16(12(8)17(21)22-3)19-15(20)14-13(18)10-6-4-5-7-11(10)24-14/h4-7H,1-3H3,(H,19,20)
InChIKeyNABZWTKQPNMKQP-UHFFFAOYSA-N
MW379.89 g/mol
LogP5.27
Rot. Bonds3

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

methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 1220521) has the molecular formula C17H14ClNO3S2 and a molecular weight of 379.89 g/mol. Its IUPAC name is methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID1220521
Molecular FormulaC17H14ClNO3S2
Molecular Weight379.89 g/mol
Exact Mass379.01
IUPAC Namemethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc(C)c1C
InChIInChI=1S/C17H14ClNO3S2/c1-8-9(2)23-16(12(8)17(21)22-3)19-15(20)14-13(18)10-6-4-5-7-11(10)24-14/h4-7H,1-3H3,(H,19,20)
InChIKeyNABZWTKQPNMKQP-UHFFFAOYSA-N
XLogP5.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3337583
dimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 3293639
methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1245265
methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 39725242
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
methyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 67512563
3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 4203723
3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
CID 607033
methyl 2-(dibenzofuran-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 18876182
3-chloro-N-ethoxy-1-benzothiophene-2-carboxamide
CID 18169005
3-chloro-N-(2-methylnaphthalen-1-yl)-1-benzothiophene-2-carboxamide
CID 1117397

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 1220521) is methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc(C)c1C.
What is the InChIKey of methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is NABZWTKQPNMKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3S2/c1-8-9(2)23-16(12(8)17(21)22-3)19-15(20)14-13(18)10-6-4-5-7-11(10)24-14/h4-7H,1-3H3,(H,19,20).
What are the key properties of methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 379.89 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 1220521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).