2-[(1-acetamido-3-methyl-1-oxobutan-2-yl)amino]-5-phenylthiophene-3-carboxamide

C18H21N3O3S — CID 70160181

IUPAC2-[(1-acetamido-3-methyl-1-oxobutan-2-yl)amino]-5-phenylthiophene-3-carboxamide
SMILESCC(=O)NC(=O)C(Nc1sc(-c2ccccc2)cc1C(N)=O)C(C)C
InChIInChI=1S/C18H21N3O3S/c1-10(2)15(17(24)20-11(3)22)21-18-13(16(19)23)9-14(25-18)12-7-5-4-6-8-12/h4-10,15,21H,1-3H3,(H2,19,23)(H,20,22,24)
InChIKeySLCJEKUOBHUJAF-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.61
Rot. Bonds6

About 2-[(1-acetamido-3-methyl-1-oxobutan-2-yl)amino]-5-phenylthiophene-3-carboxamide

2-[(1-acetamido-3-methyl-1-oxobutan-2-yl)amino]-5-phenylthiophene-3-carboxamide (PubChem CID 70160181) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[(1-acetamido-3-methyl-1-oxobutan-2-yl)amino]-5-phenylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(1-acetamido-3-methyl-1-oxobutan-2-yl)amino]-5-phenylthiophene-3-carboxamide
PubChem CID70160181
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name2-[(1-acetamido-3-methyl-1-oxobutan-2-yl)amino]-5-phenylthiophene-3-carboxamide
SMILESCC(=O)NC(=O)C(Nc1sc(-c2ccccc2)cc1C(N)=O)C(C)C
InChIInChI=1S/C18H21N3O3S/c1-10(2)15(17(24)20-11(3)22)21-18-13(16(19)23)9-14(25-18)12-7-5-4-6-8-12/h4-10,15,21H,1-3H3,(H2,19,23)(H,20,22,24)
InChIKeySLCJEKUOBHUJAF-UHFFFAOYSA-N
XLogP2.61
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetamido-3-methyl-1-oxobutan-2-yl)amino]-5-phenylthiophene-3-carboxamide?
The IUPAC name of 2-[(1-acetamido-3-methyl-1-oxobutan-2-yl)amino]-5-phenylthiophene-3-carboxamide (CID 70160181) is 2-[(1-acetamido-3-methyl-1-oxobutan-2-yl)amino]-5-phenylthiophene-3-carboxamide.
What is the SMILES notation for 2-[(1-acetamido-3-methyl-1-oxobutan-2-yl)amino]-5-phenylthiophene-3-carboxamide?
The canonical SMILES for 2-[(1-acetamido-3-methyl-1-oxobutan-2-yl)amino]-5-phenylthiophene-3-carboxamide is CC(=O)NC(=O)C(Nc1sc(-c2ccccc2)cc1C(N)=O)C(C)C.
What is the InChIKey of 2-[(1-acetamido-3-methyl-1-oxobutan-2-yl)amino]-5-phenylthiophene-3-carboxamide?
The InChIKey is SLCJEKUOBHUJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-10(2)15(17(24)20-11(3)22)21-18-13(16(19)23)9-14(25-18)12-7-5-4-6-8-12/h4-10,15,21H,1-3H3,(H2,19,23)(H,20,22,24).
What are the key properties of 2-[(1-acetamido-3-methyl-1-oxobutan-2-yl)amino]-5-phenylthiophene-3-carboxamide?
2-[(1-acetamido-3-methyl-1-oxobutan-2-yl)amino]-5-phenylthiophene-3-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetamido-3-methyl-1-oxobutan-2-yl)amino]-5-phenylthiophene-3-carboxamide is sourced from PubChem (CID 70160181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).