methyl 2-[2-chloro-5-(diazinan-1-ylsulfanylcarbonylamino)-4-fluorophenyl]sulfanylacetate

C14H17ClFN3O3S2 — CID 101198907

IUPACmethyl 2-[2-chloro-5-(diazinan-1-ylsulfanylcarbonylamino)-4-fluorophenyl]sulfanylacetate
SMILESCOC(=O)CSc1cc(NC(=O)SN2CCCCN2)c(F)cc1Cl
InChIInChI=1S/C14H17ClFN3O3S2/c1-22-13(20)8-23-12-7-11(10(16)6-9(12)15)18-14(21)24-19-5-3-2-4-17-19/h6-7,17H,2-5,8H2,1H3,(H,18,21)
InChIKeyHTGFLGWWCOWSIM-UHFFFAOYSA-N
MW393.89 g/mol
LogP3.52
Rot. Bonds5

About methyl 2-[2-chloro-5-(diazinan-1-ylsulfanylcarbonylamino)-4-fluorophenyl]sulfanylacetate

methyl 2-[2-chloro-5-(diazinan-1-ylsulfanylcarbonylamino)-4-fluorophenyl]sulfanylacetate (PubChem CID 101198907) has the molecular formula C14H17ClFN3O3S2 and a molecular weight of 393.89 g/mol. Its IUPAC name is methyl 2-[2-chloro-5-(diazinan-1-ylsulfanylcarbonylamino)-4-fluorophenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-5-(diazinan-1-ylsulfanylcarbonylamino)-4-fluorophenyl]sulfanylacetate
PubChem CID101198907
Molecular FormulaC14H17ClFN3O3S2
Molecular Weight393.89 g/mol
Exact Mass393.04
IUPAC Namemethyl 2-[2-chloro-5-(diazinan-1-ylsulfanylcarbonylamino)-4-fluorophenyl]sulfanylacetate
SMILESCOC(=O)CSc1cc(NC(=O)SN2CCCCN2)c(F)cc1Cl
InChIInChI=1S/C14H17ClFN3O3S2/c1-22-13(20)8-23-12-7-11(10(16)6-9(12)15)18-14(21)24-19-5-3-2-4-17-19/h6-7,17H,2-5,8H2,1H3,(H,18,21)
InChIKeyHTGFLGWWCOWSIM-UHFFFAOYSA-N
XLogP3.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2-[2-chloro-5-(diazinane-1-carbothioylamino)-4-fluorophenyl]sulfanylacetate
CID 14622846
methyl 2-[2-chloro-5-(diazinane-1-carbonylsulfanylamino)phenyl]sulfanylacetate
CID 19863027
S-(4-hydroxypyrazolidin-1-yl) N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioate
CID 19937161
2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid
CID 18328287
methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,8-dihydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
CID 67892655
methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate;N-methylmethanamine;2-(phosphonomethylamino)acetic acid
CID 137481558
methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate
CID 15644610
methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
CID 139701599
methyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate
CID 114865527
ethyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
CID 14622872
methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate
CID 139689805
methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139690022

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-5-(diazinan-1-ylsulfanylcarbonylamino)-4-fluorophenyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-chloro-5-(diazinan-1-ylsulfanylcarbonylamino)-4-fluorophenyl]sulfanylacetate (CID 101198907) is methyl 2-[2-chloro-5-(diazinan-1-ylsulfanylcarbonylamino)-4-fluorophenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-chloro-5-(diazinan-1-ylsulfanylcarbonylamino)-4-fluorophenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-chloro-5-(diazinan-1-ylsulfanylcarbonylamino)-4-fluorophenyl]sulfanylacetate is COC(=O)CSc1cc(NC(=O)SN2CCCCN2)c(F)cc1Cl.
What is the InChIKey of methyl 2-[2-chloro-5-(diazinan-1-ylsulfanylcarbonylamino)-4-fluorophenyl]sulfanylacetate?
The InChIKey is HTGFLGWWCOWSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O3S2/c1-22-13(20)8-23-12-7-11(10(16)6-9(12)15)18-14(21)24-19-5-3-2-4-17-19/h6-7,17H,2-5,8H2,1H3,(H,18,21).
What are the key properties of methyl 2-[2-chloro-5-(diazinan-1-ylsulfanylcarbonylamino)-4-fluorophenyl]sulfanylacetate?
methyl 2-[2-chloro-5-(diazinan-1-ylsulfanylcarbonylamino)-4-fluorophenyl]sulfanylacetate has a molecular weight of 393.89 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-5-(diazinan-1-ylsulfanylcarbonylamino)-4-fluorophenyl]sulfanylacetate is sourced from PubChem (CID 101198907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).