N-[2-(3-acetyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

C28H29N3O5S — CID 3215871

IUPACN-[2-(3-acetyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCC(=O)c1cccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)c1
InChIInChI=1S/C28H29N3O5S/c1-19(32)21-10-5-11-22(16-21)31(25(33)18-30-27(34)24-13-7-15-37-24)26(20-8-3-2-4-9-20)28(35)29-17-23-12-6-14-36-23/h2-5,7-11,13,15-16,23,26H,6,12,14,17-18H2,1H3,(H,29,35)(H,30,34)
InChIKeyIUYRWVTXMDKQFI-UHFFFAOYSA-N
MW519.62 g/mol
LogP3.75
Rot. Bonds10

About N-[2-(3-acetyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(3-acetyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215871) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is N-[2-(3-acetyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-acetyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3215871
Molecular FormulaC28H29N3O5S
Molecular Weight519.62 g/mol
Exact Mass519.18
IUPAC NameN-[2-(3-acetyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCC(=O)c1cccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)c1
InChIInChI=1S/C28H29N3O5S/c1-19(32)21-10-5-11-22(16-21)31(25(33)18-30-27(34)24-13-7-15-37-24)26(20-8-3-2-4-9-20)28(35)29-17-23-12-6-14-36-23/h2-5,7-11,13,15-16,23,26H,6,12,14,17-18H2,1H3,(H,29,35)(H,30,34)
InChIKeyIUYRWVTXMDKQFI-UHFFFAOYSA-N
XLogP3.75
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-acetyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(3-acetyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3215871) is N-[2-(3-acetyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3-acetyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(3-acetyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is CC(=O)c1cccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)c1.
What is the InChIKey of N-[2-(3-acetyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is IUYRWVTXMDKQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-19(32)21-10-5-11-22(16-21)31(25(33)18-30-27(34)24-13-7-15-37-24)26(20-8-3-2-4-9-20)28(35)29-17-23-12-6-14-36-23/h2-5,7-11,13,15-16,23,26H,6,12,14,17-18H2,1H3,(H,29,35)(H,30,34).
What are the key properties of N-[2-(3-acetyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?
N-[2-(3-acetyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-acetyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).