methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate

C31H24Cl2N2O5S2 — CID 157100937

IUPACmethyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N.COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl2NO3S.C12H11NO2S/c1-25-19(24)17-15(10-16(26-17)11-5-3-2-4-6-11)22-18(23)13-8-7-12(20)9-14(13)21;1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h2-10H,1H3,(H,22,23);2-7H,13H2,1H3
InChIKeyAFTFSIXDVOACFS-UHFFFAOYSA-N
MW639.58 g/mol
LogP8.54
Rot. Bonds6

About methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate

methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate (PubChem CID 157100937) has the molecular formula C31H24Cl2N2O5S2 and a molecular weight of 639.58 g/mol. Its IUPAC name is methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate
PubChem CID157100937
Molecular FormulaC31H24Cl2N2O5S2
Molecular Weight639.58 g/mol
Exact Mass638.05
IUPAC Namemethyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N.COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl2NO3S.C12H11NO2S/c1-25-19(24)17-15(10-16(26-17)11-5-3-2-4-6-11)22-18(23)13-8-7-12(20)9-14(13)21;1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h2-10H,1H3,(H,22,23);2-7H,13H2,1H3
InChIKeyAFTFSIXDVOACFS-UHFFFAOYSA-N
XLogP8.54
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.58
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-[[2-(benzenesulfonamido)benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 121040700
methyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 5018015
methyl 3-amino-5-phenylthiophene-2-carboxylate;N-(5-phenylthiophen-3-yl)acetamide
CID 158480369
methyl 3-[(4-methylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 7565351
methyl 3-amino-5-(4-iodophenyl)thiophene-2-carboxylate
CID 43155534
methyl 3-[(2,4-dichlorobenzoyl)amino]-2-hydroxybenzoate
CID 108745807
4-[[5-(4-chlorophenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid
CID 2814790
methyl 3-[(4-methylsulfonylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 7565786
methyl 3-amino-5-(2-chloro-6-fluorophenyl)thiophene-2-carboxylate
CID 43155527
methyl 3-amino-5-(4-bromo-3-chlorophenyl)thiophene-2-carboxylate
CID 81294950
methyl 5-phenyl-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-2-carboxylate
CID 4154099
2-[(2,4-dichlorobenzoyl)amino]-5-(3-phenylphenyl)benzoic acid
CID 10183146

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate (CID 157100937) is methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1N.COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is AFTFSIXDVOACFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2NO3S.C12H11NO2S/c1-25-19(24)17-15(10-16(26-17)11-5-3-2-4-6-11)22-18(23)13-8-7-12(20)9-14(13)21;1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h2-10H,1H3,(H,22,23);2-7H,13H2,1H3.
What are the key properties of methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate?
methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 639.58 g/mol, XLogP of 8.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 157100937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).