methyl 2-[3-[2-methyl-5-(phenylcarbamoylamino)anilino]-3-oxopropyl]sulfanylacetate

C20H23N3O4S — CID 56568185

IUPACmethyl 2-[3-[2-methyl-5-(phenylcarbamoylamino)anilino]-3-oxopropyl]sulfanylacetate
SMILESCOC(=O)CSCCC(=O)Nc1cc(NC(=O)Nc2ccccc2)ccc1C
InChIInChI=1S/C20H23N3O4S/c1-14-8-9-16(22-20(26)21-15-6-4-3-5-7-15)12-17(14)23-18(24)10-11-28-13-19(25)27-2/h3-9,12H,10-11,13H2,1-2H3,(H,23,24)(H2,21,22,26)
InChIKeyXQPYQGHKINVKTP-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.87
Rot. Bonds8

About methyl 2-[3-[2-methyl-5-(phenylcarbamoylamino)anilino]-3-oxopropyl]sulfanylacetate

methyl 2-[3-[2-methyl-5-(phenylcarbamoylamino)anilino]-3-oxopropyl]sulfanylacetate (PubChem CID 56568185) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is methyl 2-[3-[2-methyl-5-(phenylcarbamoylamino)anilino]-3-oxopropyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-methyl-5-(phenylcarbamoylamino)anilino]-3-oxopropyl]sulfanylacetate
PubChem CID56568185
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Namemethyl 2-[3-[2-methyl-5-(phenylcarbamoylamino)anilino]-3-oxopropyl]sulfanylacetate
SMILESCOC(=O)CSCCC(=O)Nc1cc(NC(=O)Nc2ccccc2)ccc1C
InChIInChI=1S/C20H23N3O4S/c1-14-8-9-16(22-20(26)21-15-6-4-3-5-7-15)12-17(14)23-18(24)10-11-28-13-19(25)27-2/h3-9,12H,10-11,13H2,1-2H3,(H,23,24)(H2,21,22,26)
InChIKeyXQPYQGHKINVKTP-UHFFFAOYSA-N
XLogP3.87
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylmethylamino)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide;hydrochloride
CID 119725688
3-(3-chlorophenoxy)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide
CID 55766234
4-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]butanamide
CID 55762912
methyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate
CID 43617765
3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 8797847
3-acetamido-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]-3-phenylpropanamide
CID 55762719
N-(3-acetamido-4-methylphenyl)-4-(phenylcarbamoylamino)benzamide
CID 55847462
2-methyl-3-(methylamino)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide
CID 119725693
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide
CID 55762936
3-amino-N-[2-ethyl-5-(phenylcarbamoylamino)phenyl]propanamide
CID 82034549
methyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]sulfanylacetate
CID 43617946
2-methyl-3-(methylamino)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide;hydrochloride
CID 119725692

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-methyl-5-(phenylcarbamoylamino)anilino]-3-oxopropyl]sulfanylacetate?
The IUPAC name of methyl 2-[3-[2-methyl-5-(phenylcarbamoylamino)anilino]-3-oxopropyl]sulfanylacetate (CID 56568185) is methyl 2-[3-[2-methyl-5-(phenylcarbamoylamino)anilino]-3-oxopropyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[3-[2-methyl-5-(phenylcarbamoylamino)anilino]-3-oxopropyl]sulfanylacetate?
The canonical SMILES for methyl 2-[3-[2-methyl-5-(phenylcarbamoylamino)anilino]-3-oxopropyl]sulfanylacetate is COC(=O)CSCCC(=O)Nc1cc(NC(=O)Nc2ccccc2)ccc1C.
What is the InChIKey of methyl 2-[3-[2-methyl-5-(phenylcarbamoylamino)anilino]-3-oxopropyl]sulfanylacetate?
The InChIKey is XQPYQGHKINVKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-14-8-9-16(22-20(26)21-15-6-4-3-5-7-15)12-17(14)23-18(24)10-11-28-13-19(25)27-2/h3-9,12H,10-11,13H2,1-2H3,(H,23,24)(H2,21,22,26).
What are the key properties of methyl 2-[3-[2-methyl-5-(phenylcarbamoylamino)anilino]-3-oxopropyl]sulfanylacetate?
methyl 2-[3-[2-methyl-5-(phenylcarbamoylamino)anilino]-3-oxopropyl]sulfanylacetate has a molecular weight of 401.49 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-methyl-5-(phenylcarbamoylamino)anilino]-3-oxopropyl]sulfanylacetate is sourced from PubChem (CID 56568185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).