(2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

C20H18ClNO4S — CID 7604966

IUPAC(2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCOc1ccc(C)cc1COC(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H18ClNO4S/c1-12-7-8-15(25-2)13(9-12)11-26-17(23)10-22-20(24)19-18(21)14-5-3-4-6-16(14)27-19/h3-9H,10-11H2,1-2H3,(H,22,24)
InChIKeySHWYAMGEVFCJCO-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.34
Rot. Bonds6

About (2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

(2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 7604966) has the molecular formula C20H18ClNO4S and a molecular weight of 403.89 g/mol. Its IUPAC name is (2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name(2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID7604966
Molecular FormulaC20H18ClNO4S
Molecular Weight403.89 g/mol
Exact Mass403.06
IUPAC Name(2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCOc1ccc(C)cc1COC(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H18ClNO4S/c1-12-7-8-15(25-2)13(9-12)11-26-17(23)10-22-20(24)19-18(21)14-5-3-4-6-16(14)27-19/h3-9H,10-11H2,1-2H3,(H,22,24)
InChIKeySHWYAMGEVFCJCO-UHFFFAOYSA-N
XLogP4.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate with MolForge

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Related Compounds

(2-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 16577291
3-chloro-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9215516
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55884820
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 42964933
3-chloro-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 3937071
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 2564536
(3,3-dimethyl-2-oxobutyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170526
(4,5-dimethoxy-2-methylphenyl)methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 7824780
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 23654864
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55398611
(2-chloro-6-fluorophenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 42000511

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of (2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 7604966) is (2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for (2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for (2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is COc1ccc(C)cc1COC(=O)CNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of (2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is SHWYAMGEVFCJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4S/c1-12-7-8-15(25-2)13(9-12)11-26-17(23)10-22-20(24)19-18(21)14-5-3-4-6-16(14)27-19/h3-9H,10-11H2,1-2H3,(H,22,24).
What are the key properties of (2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
(2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 403.89 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 7604966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).