methyl 3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

C22H22FNO5S — CID 55439922

IUPACmethyl 3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOCc1c(C(=O)NC(CC(=O)OC)c2ccc(OC)cc2)sc2cccc(F)c12
InChIInChI=1S/C22H22FNO5S/c1-27-12-15-20-16(23)5-4-6-18(20)30-21(15)22(26)24-17(11-19(25)29-3)13-7-9-14(28-2)10-8-13/h4-10,17H,11-12H2,1-3H3,(H,24,26)
InChIKeyPRAFNUDVYVHWON-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.23
Rot. Bonds8

About methyl 3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

methyl 3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 55439922) has the molecular formula C22H22FNO5S and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl 3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID55439922
Molecular FormulaC22H22FNO5S
Molecular Weight431.49 g/mol
Exact Mass431.12
IUPAC Namemethyl 3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOCc1c(C(=O)NC(CC(=O)OC)c2ccc(OC)cc2)sc2cccc(F)c12
InChIInChI=1S/C22H22FNO5S/c1-27-12-15-20-16(23)5-4-6-18(20)30-21(15)22(26)24-17(11-19(25)29-3)13-7-9-14(28-2)10-8-13/h4-10,17H,11-12H2,1-3H3,(H,24,26)
InChIKeyPRAFNUDVYVHWON-UHFFFAOYSA-N
XLogP4.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-3-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 24538284
4-fluoro-3-(methoxymethyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-1-benzothiophene-2-carboxamide
CID 134025251
N-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 24543954
4-fluoro-3-(methoxymethyl)-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 95151988
4-fluoro-3-(methoxymethyl)-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 55748096
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
4-fluoro-3-(methoxymethyl)-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 32603940
N-(3,4-difluorophenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667570
N-(3,5-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668737
4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 122152026
N-(3,4-dimethoxyphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667583
N-(4-acetyl-1,3-thiazol-2-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 51248212

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl 3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (CID 55439922) is methyl 3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl 3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is COCc1c(C(=O)NC(CC(=O)OC)c2ccc(OC)cc2)sc2cccc(F)c12.
What is the InChIKey of methyl 3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is PRAFNUDVYVHWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO5S/c1-27-12-15-20-16(23)5-4-6-18(20)30-21(15)22(26)24-17(11-19(25)29-3)13-7-9-14(28-2)10-8-13/h4-10,17H,11-12H2,1-3H3,(H,24,26).
What are the key properties of methyl 3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
methyl 3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 431.49 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 55439922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).