N-[2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]-3-phenoxybenzamide

C25H27NO3S2 — CID 19933139

IUPACN-[2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]-3-phenoxybenzamide
SMILESCCCCC(NC(=O)c1cccc(Oc2ccccc2)c1)C(=O)CSCc1ccsc1
InChIInChI=1S/C25H27NO3S2/c1-2-3-12-23(24(27)18-31-17-19-13-14-30-16-19)26-25(28)20-8-7-11-22(15-20)29-21-9-5-4-6-10-21/h4-11,13-16,23H,2-3,12,17-18H2,1H3,(H,26,28)
InChIKeyZOJBBWHKOAVFNO-UHFFFAOYSA-N
MW453.63 g/mol
LogP6.33
Rot. Bonds12

About N-[2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]-3-phenoxybenzamide

N-[2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]-3-phenoxybenzamide (PubChem CID 19933139) has the molecular formula C25H27NO3S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is N-[2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]-3-phenoxybenzamide
PubChem CID19933139
Molecular FormulaC25H27NO3S2
Molecular Weight453.63 g/mol
Exact Mass453.14
IUPAC NameN-[2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]-3-phenoxybenzamide
SMILESCCCCC(NC(=O)c1cccc(Oc2ccccc2)c1)C(=O)CSCc1ccsc1
InChIInChI=1S/C25H27NO3S2/c1-2-3-12-23(24(27)18-31-17-19-13-14-30-16-19)26-25(28)20-8-7-11-22(15-20)29-21-9-5-4-6-10-21/h4-11,13-16,23H,2-3,12,17-18H2,1H3,(H,26,28)
InChIKeyZOJBBWHKOAVFNO-UHFFFAOYSA-N
XLogP6.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

naphthalen-1-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]amino]pentan-2-yl]carbamate
CID 139645025
N-pentan-3-yl-3-phenoxybenzamide
CID 2442055
methyl (2S)-3-hydroxy-2-[(3-phenoxybenzoyl)amino]propanoate
CID 9277490
2-(4-methoxyphenoxy)-N-[(2S)-3-oxo-1-phenyl-4-(thiophen-3-ylmethylsulfanyl)butan-2-yl]acetamide
CID 54172034
(2S)-2-[[3-(methylsulfanylmethyl)benzoyl]amino]hexanoic acid
CID 107144300
(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid
CID 107143903
N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-2-phenoxyacetamide
CID 15287855
(2S)-2-[[3-[(dimethylamino)methyl]benzoyl]amino]hexanoic acid
CID 120614154
(2S)-2-[[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)benzoyl]amino]hexanoic acid
CID 120615000
N-(1-amino-3-methyl-1-oxopentan-2-yl)-3-phenoxybenzamide
CID 78773277
2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43387082
2-[(3-chlorobenzoyl)amino]hexanoic acid
CID 43386912

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]-3-phenoxybenzamide?
The IUPAC name of N-[2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]-3-phenoxybenzamide (CID 19933139) is N-[2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]-3-phenoxybenzamide.
What is the SMILES notation for N-[2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]-3-phenoxybenzamide?
The canonical SMILES for N-[2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]-3-phenoxybenzamide is CCCCC(NC(=O)c1cccc(Oc2ccccc2)c1)C(=O)CSCc1ccsc1.
What is the InChIKey of N-[2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]-3-phenoxybenzamide?
The InChIKey is ZOJBBWHKOAVFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S2/c1-2-3-12-23(24(27)18-31-17-19-13-14-30-16-19)26-25(28)20-8-7-11-22(15-20)29-21-9-5-4-6-10-21/h4-11,13-16,23H,2-3,12,17-18H2,1H3,(H,26,28).
What are the key properties of N-[2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]-3-phenoxybenzamide?
N-[2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]-3-phenoxybenzamide has a molecular weight of 453.63 g/mol, XLogP of 6.33, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]-3-phenoxybenzamide is sourced from PubChem (CID 19933139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).