methyl 3-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]benzoate

C14H18N2O4S — CID 34504925

IUPACmethyl 3-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]benzoate
SMILESCNC(=O)NC(=O)CCSCc1cccc(C(=O)OC)c1
InChIInChI=1S/C14H18N2O4S/c1-15-14(19)16-12(17)6-7-21-9-10-4-3-5-11(8-10)13(18)20-2/h3-5,8H,6-7,9H2,1-2H3,(H2,15,16,17,19)
InChIKeyRLMPGRIKKCODNR-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.55
Rot. Bonds6

About methyl 3-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]benzoate

methyl 3-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]benzoate (PubChem CID 34504925) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 3-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]benzoate
PubChem CID34504925
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Namemethyl 3-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]benzoate
SMILESCNC(=O)NC(=O)CCSCc1cccc(C(=O)OC)c1
InChIInChI=1S/C14H18N2O4S/c1-15-14(19)16-12(17)6-7-21-9-10-4-3-5-11(8-10)13(18)20-2/h3-5,8H,6-7,9H2,1-2H3,(H2,15,16,17,19)
InChIKeyRLMPGRIKKCODNR-UHFFFAOYSA-N
XLogP1.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 70265363

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]benzoate (CID 34504925) is methyl 3-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]benzoate is CNC(=O)NC(=O)CCSCc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]benzoate?
The InChIKey is RLMPGRIKKCODNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-15-14(19)16-12(17)6-7-21-9-10-4-3-5-11(8-10)13(18)20-2/h3-5,8H,6-7,9H2,1-2H3,(H2,15,16,17,19).
What are the key properties of methyl 3-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]benzoate?
methyl 3-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]benzoate has a molecular weight of 310.38 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 34504925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).