N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

C27H29N3O5S — CID 3215892

IUPACN-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1
InChIInChI=1S/C27H29N3O5S/c1-34-21-13-11-20(12-14-21)30(24(31)18-29-26(32)23-10-6-16-36-23)25(19-7-3-2-4-8-19)27(33)28-17-22-9-5-15-35-22/h2-4,6-8,10-14,16,22,25H,5,9,15,17-18H2,1H3,(H,28,33)(H,29,32)
InChIKeyKZECMKORJINHGG-UHFFFAOYSA-N
MW507.61 g/mol
LogP3.56
Rot. Bonds10

About N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215892) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3215892
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC NameN-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1
InChIInChI=1S/C27H29N3O5S/c1-34-21-13-11-20(12-14-21)30(24(31)18-29-26(32)23-10-6-16-36-23)25(19-7-3-2-4-8-19)27(33)28-17-22-9-5-15-35-22/h2-4,6-8,10-14,16,22,25H,5,9,15,17-18H2,1H3,(H,28,33)(H,29,32)
InChIKeyKZECMKORJINHGG-UHFFFAOYSA-N
XLogP3.56
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3215892) is N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is COc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1.
What is the InChIKey of N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is KZECMKORJINHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-34-21-13-11-20(12-14-21)30(24(31)18-29-26(32)23-10-6-16-36-23)25(19-7-3-2-4-8-19)27(33)28-17-22-9-5-15-35-22/h2-4,6-8,10-14,16,22,25H,5,9,15,17-18H2,1H3,(H,28,33)(H,29,32).
What are the key properties of N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?
N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).