2-[[2-(4-acetylanilino)acetyl]amino]-5-phenylthiophene-3-carboxamide

C21H19N3O3S — CID 9113396

IUPAC2-[[2-(4-acetylanilino)acetyl]amino]-5-phenylthiophene-3-carboxamide
SMILESCC(=O)c1ccc(NCC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)cc1
InChIInChI=1S/C21H19N3O3S/c1-13(25)14-7-9-16(10-8-14)23-12-19(26)24-21-17(20(22)27)11-18(28-21)15-5-3-2-4-6-15/h2-11,23H,12H2,1H3,(H2,22,27)(H,24,26)
InChIKeyGYNLKRMTQLQQKS-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.77
Rot. Bonds7

About 2-[[2-(4-acetylanilino)acetyl]amino]-5-phenylthiophene-3-carboxamide

2-[[2-(4-acetylanilino)acetyl]amino]-5-phenylthiophene-3-carboxamide (PubChem CID 9113396) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[[2-(4-acetylanilino)acetyl]amino]-5-phenylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-acetylanilino)acetyl]amino]-5-phenylthiophene-3-carboxamide
PubChem CID9113396
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name2-[[2-(4-acetylanilino)acetyl]amino]-5-phenylthiophene-3-carboxamide
SMILESCC(=O)c1ccc(NCC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)cc1
InChIInChI=1S/C21H19N3O3S/c1-13(25)14-7-9-16(10-8-14)23-12-19(26)24-21-17(20(22)27)11-18(28-21)15-5-3-2-4-6-15/h2-11,23H,12H2,1H3,(H2,22,27)(H,24,26)
InChIKeyGYNLKRMTQLQQKS-UHFFFAOYSA-N
XLogP3.77
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-acetylanilino)acetyl]amino]-5-phenylthiophene-3-carboxamide?
The IUPAC name of 2-[[2-(4-acetylanilino)acetyl]amino]-5-phenylthiophene-3-carboxamide (CID 9113396) is 2-[[2-(4-acetylanilino)acetyl]amino]-5-phenylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(4-acetylanilino)acetyl]amino]-5-phenylthiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(4-acetylanilino)acetyl]amino]-5-phenylthiophene-3-carboxamide is CC(=O)c1ccc(NCC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)cc1.
What is the InChIKey of 2-[[2-(4-acetylanilino)acetyl]amino]-5-phenylthiophene-3-carboxamide?
The InChIKey is GYNLKRMTQLQQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-13(25)14-7-9-16(10-8-14)23-12-19(26)24-21-17(20(22)27)11-18(28-21)15-5-3-2-4-6-15/h2-11,23H,12H2,1H3,(H2,22,27)(H,24,26).
What are the key properties of 2-[[2-(4-acetylanilino)acetyl]amino]-5-phenylthiophene-3-carboxamide?
2-[[2-(4-acetylanilino)acetyl]amino]-5-phenylthiophene-3-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-acetylanilino)acetyl]amino]-5-phenylthiophene-3-carboxamide is sourced from PubChem (CID 9113396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).