methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C21H18ClNO4S — CID 1222700

IUPACmethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C21H18ClNO4S/c1-12-4-6-13(7-5-12)16-11-28-20(18(16)21(25)27-3)23-19(24)15-10-14(22)8-9-17(15)26-2/h4-11H,1-3H3,(H,23,24)
InChIKeyIAADHZMGRLEJCM-UHFFFAOYSA-N
MW415.90 g/mol
LogP5.42
Rot. Bonds5

About methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate

methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 1222700) has the molecular formula C21H18ClNO4S and a molecular weight of 415.90 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID1222700
Molecular FormulaC21H18ClNO4S
Molecular Weight415.90 g/mol
Exact Mass415.06
IUPAC Namemethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C21H18ClNO4S/c1-12-4-6-13(7-5-12)16-11-28-20(18(16)21(25)27-3)23-19(24)15-10-14(22)8-9-17(15)26-2/h4-11H,1-3H3,(H,23,24)
InChIKeyIAADHZMGRLEJCM-UHFFFAOYSA-N
XLogP5.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.90
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4556443
methyl 2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 4093122
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241799
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
methyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3569669
methyl 4-(4-methylphenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1012402
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4161456
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 2353793
methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3554816
methyl 4-(4-chlorophenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 4284490

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 1222700) is methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is IAADHZMGRLEJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4S/c1-12-4-6-13(7-5-12)16-11-28-20(18(16)21(25)27-3)23-19(24)15-10-14(22)8-9-17(15)26-2/h4-11H,1-3H3,(H,23,24).
What are the key properties of methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 415.90 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 1222700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).