methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate

C21H19NO5S — CID 3554816

IUPACmethyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C21H19NO5S/c1-25-15-10-7-11-16(26-2)18(15)19(23)22-20-17(21(24)27-3)14(12-28-20)13-8-5-4-6-9-13/h4-12H,1-3H3,(H,22,23)
InChIKeyDJSICVNPYHTGSI-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.47
Rot. Bonds6

About methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate

methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate (PubChem CID 3554816) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate
PubChem CID3554816
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Namemethyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1c(OC)cccc1OC
InChIInChI=1S/C21H19NO5S/c1-25-15-10-7-11-16(26-2)18(15)19(23)22-20-17(21(24)27-3)14(12-28-20)13-8-5-4-6-9-13/h4-12H,1-3H3,(H,22,23)
InChIKeyDJSICVNPYHTGSI-UHFFFAOYSA-N
XLogP4.47
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate
CID 844860
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-phenylthiophene-3-carboxylate
CID 18911896
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241799
methyl 4-(4-fluorophenyl)-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1012501
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 2353793
methyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 4244195
methyl 4-(4-fluorophenyl)-2-[(3-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 1223114
methyl 2,4-diphenylthiophene-3-carboxylate
CID 12733358
methyl 2-(2-chloroethoxycarbonylamino)-4-phenylthiophene-3-carboxylate
CID 2778225
methyl 4-phenyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 5206052

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate (CID 3554816) is methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1c(OC)cccc1OC.
What is the InChIKey of methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is DJSICVNPYHTGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-25-15-10-7-11-16(26-2)18(15)19(23)22-20-17(21(24)27-3)14(12-28-20)13-8-5-4-6-9-13/h4-12H,1-3H3,(H,22,23).
What are the key properties of methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate?
methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3554816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).