N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)furan-2-carboxamide

C25H28N2O5S — CID 3191417

IUPACN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)furan-2-carboxamide
SMILESCOc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccs2)cc1OC
InChIInChI=1S/C25H28N2O5S/c1-30-19-13-12-18(16-21(19)31-2)27(25(29)20-10-6-14-32-20)23(22-11-7-15-33-22)24(28)26-17-8-4-3-5-9-17/h6-7,10-17,23H,3-5,8-9H2,1-2H3,(H,26,28)
InChIKeySKMLSFXJLCTGPK-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.20
Rot. Bonds8

About N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)furan-2-carboxamide

N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)furan-2-carboxamide (PubChem CID 3191417) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)furan-2-carboxamide
PubChem CID3191417
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC NameN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)furan-2-carboxamide
SMILESCOc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccs2)cc1OC
InChIInChI=1S/C25H28N2O5S/c1-30-19-13-12-18(16-21(19)31-2)27(25(29)20-10-6-14-32-20)23(22-11-7-15-33-22)24(28)26-17-8-4-3-5-9-17/h6-7,10-17,23H,3-5,8-9H2,1-2H3,(H,26,28)
InChIKeySKMLSFXJLCTGPK-UHFFFAOYSA-N
XLogP5.20
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)furan-2-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)furan-2-carboxamide (CID 3191417) is N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)furan-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)furan-2-carboxamide is COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccs2)cc1OC.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)furan-2-carboxamide?
The InChIKey is SKMLSFXJLCTGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-30-19-13-12-18(16-21(19)31-2)27(25(29)20-10-6-14-32-20)23(22-11-7-15-33-22)24(28)26-17-8-4-3-5-9-17/h6-7,10-17,23H,3-5,8-9H2,1-2H3,(H,26,28).
What are the key properties of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)furan-2-carboxamide?
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)furan-2-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4-dimethoxyphenyl)furan-2-carboxamide is sourced from PubChem (CID 3191417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).