methyl 3-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoate

C19H16ClNO4S — CID 2225358

IUPACmethyl 3-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2sc3cc(OC)ccc3c2Cl)c1
InChIInChI=1S/C19H16ClNO4S/c1-10-4-5-11(19(23)25-3)8-14(10)21-18(22)17-16(20)13-7-6-12(24-2)9-15(13)26-17/h4-9H,1-3H3,(H,21,22)
InChIKeyDVCQGFBZHBTTRN-UHFFFAOYSA-N
MW389.86 g/mol
LogP4.91
Rot. Bonds4

About methyl 3-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoate

methyl 3-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoate (PubChem CID 2225358) has the molecular formula C19H16ClNO4S and a molecular weight of 389.86 g/mol. Its IUPAC name is methyl 3-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoate
PubChem CID2225358
Molecular FormulaC19H16ClNO4S
Molecular Weight389.86 g/mol
Exact Mass389.05
IUPAC Namemethyl 3-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2sc3cc(OC)ccc3c2Cl)c1
InChIInChI=1S/C19H16ClNO4S/c1-10-4-5-11(19(23)25-3)8-14(10)21-18(22)17-16(20)13-7-6-12(24-2)9-15(13)26-17/h4-9H,1-3H3,(H,21,22)
InChIKeyDVCQGFBZHBTTRN-UHFFFAOYSA-N
XLogP4.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4514231
3-chloro-N-(3-chloro-2-methylphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 1013923
3-chloro-N-(2-cyanophenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 675783
3-chloro-6-fluoro-N-(5-fluoro-2-methylphenyl)-1-benzothiophene-2-carboxamide
CID 9097794
methyl 3-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 19225608
methyl 4-methyl-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
CID 8565364
N-(3-acetamidophenyl)-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 2225268
methyl 3-[(3,5-dimethoxybenzoyl)amino]-4-methylbenzoate
CID 967197
3-chloro-N-(4-ethoxyphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 4513992
3-chloro-6-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4513616
methyl 3-[(3-methoxy-4-methylbenzoyl)amino]-4-methylbenzoate
CID 16604939
(2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3284691

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoate (CID 2225358) is methyl 3-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)c2sc3cc(OC)ccc3c2Cl)c1.
What is the InChIKey of methyl 3-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoate?
The InChIKey is DVCQGFBZHBTTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4S/c1-10-4-5-11(19(23)25-3)8-14(10)21-18(22)17-16(20)13-7-6-12(24-2)9-15(13)26-17/h4-9H,1-3H3,(H,21,22).
What are the key properties of methyl 3-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoate?
methyl 3-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoate has a molecular weight of 389.86 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoate is sourced from PubChem (CID 2225358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).