methyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C19H22FN3O4S — CID 2658664

IUPACmethyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(C)CC(=O)Nc2cccc(F)c2)sc(C)c1C
InChIInChI=1S/C19H22FN3O4S/c1-11-12(2)28-18(17(11)19(26)27-4)22-16(25)10-23(3)9-15(24)21-14-7-5-6-13(20)8-14/h5-8H,9-10H2,1-4H3,(H,21,24)(H,22,25)
InChIKeyPEMJFYUJTHCYCK-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.80
Rot. Bonds7

About methyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2658664) has the molecular formula C19H22FN3O4S and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2658664
Molecular FormulaC19H22FN3O4S
Molecular Weight407.47 g/mol
Exact Mass407.13
IUPAC Namemethyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(C)CC(=O)Nc2cccc(F)c2)sc(C)c1C
InChIInChI=1S/C19H22FN3O4S/c1-11-12(2)28-18(17(11)19(26)27-4)22-16(25)10-23(3)9-15(24)21-14-7-5-6-13(20)8-14/h5-8H,9-10H2,1-4H3,(H,21,24)(H,22,25)
InChIKeyPEMJFYUJTHCYCK-UHFFFAOYSA-N
XLogP2.80
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[(3-chlorophenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 9251420
methyl (6S)-2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2503552
N-(3-fluorophenyl)-2-[methyl-[2-(3-methylanilino)-2-oxoethyl]amino]acetamide
CID 2658590
2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetic acid
CID 14802232
methyl 2-[[2-[2-(3-fluorophenyl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8590050
methyl 2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 9058032
N-(3-fluorophenyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 9223772
methyl 2-[[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate
CID 8846540
methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]butanoate
CID 62013067
methyl 2-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8551046
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 2658580
N-(3-fluorophenyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 9049384

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2658664) is methyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN(C)CC(=O)Nc2cccc(F)c2)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is PEMJFYUJTHCYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4S/c1-11-12(2)28-18(17(11)19(26)27-4)22-16(25)10-23(3)9-15(24)21-14-7-5-6-13(20)8-14/h5-8H,9-10H2,1-4H3,(H,21,24)(H,22,25).
What are the key properties of methyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2658664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).