methyl 2-[2-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]sulfanylpropanoate

C23H27NO3S — CID 55871591

IUPACmethyl 2-[2-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)NCC1(c2ccccc2)CCCC1
InChIInChI=1S/C23H27NO3S/c1-17(22(26)27-2)28-20-13-7-6-12-19(20)21(25)24-16-23(14-8-9-15-23)18-10-4-3-5-11-18/h3-7,10-13,17H,8-9,14-16H2,1-2H3,(H,24,25)
InChIKeyDEDBIYWEDVSWOJ-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.58
Rot. Bonds7

About methyl 2-[2-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]sulfanylpropanoate

methyl 2-[2-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]sulfanylpropanoate (PubChem CID 55871591) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is methyl 2-[2-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]sulfanylpropanoate
PubChem CID55871591
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Namemethyl 2-[2-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)NCC1(c2ccccc2)CCCC1
InChIInChI=1S/C23H27NO3S/c1-17(22(26)27-2)28-20-13-7-6-12-19(20)21(25)24-16-23(14-8-9-15-23)18-10-4-3-5-11-18/h3-7,10-13,17H,8-9,14-16H2,1-2H3,(H,24,25)
InChIKeyDEDBIYWEDVSWOJ-UHFFFAOYSA-N
XLogP4.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(1-phenylcyclopentyl)methyl]benzamide
CID 847347
methyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate
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methyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate
CID 51121031
methyl 2-[2-(3-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate
CID 55870912
2-[2-[[1-(2-ethoxyethyl)cyclobutyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 120552001
methyl 2-[2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]sulfanylpropanoate
CID 51121045
methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]propanoate
CID 111852592
3-methoxy-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 110480493
(2R)-2-amino-N-[(1-phenylcycloheptyl)methyl]propanamide;hydrochloride
CID 119316389
ethanamine;ethane;formaldehyde;2-methoxy-N-[(1-phenylcyclohexyl)methyl]benzamide;N-methylaniline
CID 142271382
4-(2-methylpropoxy)-N-[(1-phenylcyclopentyl)methyl]benzamide
CID 1120192
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 46419788

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]sulfanylpropanoate (CID 55871591) is methyl 2-[2-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1ccccc1C(=O)NCC1(c2ccccc2)CCCC1.
What is the InChIKey of methyl 2-[2-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]sulfanylpropanoate?
The InChIKey is DEDBIYWEDVSWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-17(22(26)27-2)28-20-13-7-6-12-19(20)21(25)24-16-23(14-8-9-15-23)18-10-4-3-5-11-18/h3-7,10-13,17H,8-9,14-16H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-[2-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]sulfanylpropanoate?
methyl 2-[2-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]sulfanylpropanoate has a molecular weight of 397.54 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 55871591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).