4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-[(4-methylphenyl)methyl]thiophene-3-carboxamide

C27H24FN3O2S — CID 5012688

IUPAC4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-[(4-methylphenyl)methyl]thiophene-3-carboxamide
SMILESCc1ccc(CNC(=O)c2c(Nc3ccccc3C)sc(C(=O)c3ccc(F)cc3)c2N)cc1
InChIInChI=1S/C27H24FN3O2S/c1-16-7-9-18(10-8-16)15-30-26(33)22-23(29)25(24(32)19-11-13-20(28)14-12-19)34-27(22)31-21-6-4-3-5-17(21)2/h3-14,31H,15,29H2,1-2H3,(H,30,33)
InChIKeyCXSKQDRYDNLESP-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.99
Rot. Bonds7

About 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-[(4-methylphenyl)methyl]thiophene-3-carboxamide

4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-[(4-methylphenyl)methyl]thiophene-3-carboxamide (PubChem CID 5012688) has the molecular formula C27H24FN3O2S and a molecular weight of 473.57 g/mol. Its IUPAC name is 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-[(4-methylphenyl)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-[(4-methylphenyl)methyl]thiophene-3-carboxamide
PubChem CID5012688
Molecular FormulaC27H24FN3O2S
Molecular Weight473.57 g/mol
Exact Mass473.16
IUPAC Name4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-[(4-methylphenyl)methyl]thiophene-3-carboxamide
SMILESCc1ccc(CNC(=O)c2c(Nc3ccccc3C)sc(C(=O)c3ccc(F)cc3)c2N)cc1
InChIInChI=1S/C27H24FN3O2S/c1-16-7-9-18(10-8-16)15-30-26(33)22-23(29)25(24(32)19-11-13-20(28)14-12-19)34-27(22)31-21-6-4-3-5-17(21)2/h3-14,31H,15,29H2,1-2H3,(H,30,33)
InChIKeyCXSKQDRYDNLESP-UHFFFAOYSA-N
XLogP5.99
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-[(4-methylphenyl)methyl]thiophene-3-carboxamide?
The IUPAC name of 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-[(4-methylphenyl)methyl]thiophene-3-carboxamide (CID 5012688) is 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-[(4-methylphenyl)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-[(4-methylphenyl)methyl]thiophene-3-carboxamide?
The canonical SMILES for 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-[(4-methylphenyl)methyl]thiophene-3-carboxamide is Cc1ccc(CNC(=O)c2c(Nc3ccccc3C)sc(C(=O)c3ccc(F)cc3)c2N)cc1.
What is the InChIKey of 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-[(4-methylphenyl)methyl]thiophene-3-carboxamide?
The InChIKey is CXSKQDRYDNLESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2S/c1-16-7-9-18(10-8-16)15-30-26(33)22-23(29)25(24(32)19-11-13-20(28)14-12-19)34-27(22)31-21-6-4-3-5-17(21)2/h3-14,31H,15,29H2,1-2H3,(H,30,33).
What are the key properties of 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-[(4-methylphenyl)methyl]thiophene-3-carboxamide?
4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-[(4-methylphenyl)methyl]thiophene-3-carboxamide has a molecular weight of 473.57 g/mol, XLogP of 5.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-[(4-methylphenyl)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 5012688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).