methyl 2-[[5-(3,5-dichlorophenyl)-2-methylfuran-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate

C24H17Cl2NO4S — CID 18808871

IUPACmethyl 2-[[5-(3,5-dichlorophenyl)-2-methylfuran-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2cc(Cl)cc(Cl)c2)oc1C
InChIInChI=1S/C24H17Cl2NO4S/c1-13-18(11-20(31-13)15-8-16(25)10-17(26)9-15)22(28)27-23-21(24(29)30-2)19(12-32-23)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,27,28)
InChIKeyKIPIGPIFHKFBAP-UHFFFAOYSA-N
MW486.38 g/mol
LogP7.33
Rot. Bonds5

About methyl 2-[[5-(3,5-dichlorophenyl)-2-methylfuran-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate

methyl 2-[[5-(3,5-dichlorophenyl)-2-methylfuran-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 18808871) has the molecular formula C24H17Cl2NO4S and a molecular weight of 486.38 g/mol. Its IUPAC name is methyl 2-[[5-(3,5-dichlorophenyl)-2-methylfuran-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-(3,5-dichlorophenyl)-2-methylfuran-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID18808871
Molecular FormulaC24H17Cl2NO4S
Molecular Weight486.38 g/mol
Exact Mass485.03
IUPAC Namemethyl 2-[[5-(3,5-dichlorophenyl)-2-methylfuran-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2cc(Cl)cc(Cl)c2)oc1C
InChIInChI=1S/C24H17Cl2NO4S/c1-13-18(11-20(31-13)15-8-16(25)10-17(26)9-15)22(28)27-23-21(24(29)30-2)19(12-32-23)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,27,28)
InChIKeyKIPIGPIFHKFBAP-UHFFFAOYSA-N
XLogP7.33
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.38
LogP ≤ 57.33
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

ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 16650765
methyl 2-[[5-(3,5-dichlorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate
CID 2145557
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1222700
methyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3569669
methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3554816
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241799
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 2353793
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
methyl 4-(4-fluorophenyl)-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1012501
4-(4-bromophenyl)-2-(furan-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[2-(2-methyl-5-phenylfuran-3-yl)-2-oxoethyl]thiophene-3-carboxylic acid;4-(4-methylphenyl)-2-[(2-methyl-5-phenylfuran-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 123219439

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(3,5-dichlorophenyl)-2-methylfuran-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[5-(3,5-dichlorophenyl)-2-methylfuran-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate (CID 18808871) is methyl 2-[[5-(3,5-dichlorophenyl)-2-methylfuran-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-(3,5-dichlorophenyl)-2-methylfuran-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[5-(3,5-dichlorophenyl)-2-methylfuran-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2cc(Cl)cc(Cl)c2)oc1C.
What is the InChIKey of methyl 2-[[5-(3,5-dichlorophenyl)-2-methylfuran-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is KIPIGPIFHKFBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2NO4S/c1-13-18(11-20(31-13)15-8-16(25)10-17(26)9-15)22(28)27-23-21(24(29)30-2)19(12-32-23)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,27,28).
What are the key properties of methyl 2-[[5-(3,5-dichlorophenyl)-2-methylfuran-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
methyl 2-[[5-(3,5-dichlorophenyl)-2-methylfuran-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 486.38 g/mol, XLogP of 7.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(3,5-dichlorophenyl)-2-methylfuran-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 18808871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).