methyl 8-[[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate

C24H27FN2O4S — CID 153337557

IUPACmethyl 8-[[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate
SMILESCOC(=O)c1c2c(c(NC(=O)NSc3cc(C(C)(C)O)ccc3F)c3c1CCC3)CCC2
InChIInChI=1S/C24H27FN2O4S/c1-24(2,30)13-10-11-18(25)19(12-13)32-27-23(29)26-21-16-8-4-6-14(16)20(22(28)31-3)15-7-5-9-17(15)21/h10-12,30H,4-9H2,1-3H3,(H2,26,27,29)
InChIKeyURGAHQSQHPRCNB-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.65
Rot. Bonds5

About methyl 8-[[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate

methyl 8-[[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate (PubChem CID 153337557) has the molecular formula C24H27FN2O4S and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl 8-[[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-[[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate
PubChem CID153337557
Molecular FormulaC24H27FN2O4S
Molecular Weight458.56 g/mol
Exact Mass458.17
IUPAC Namemethyl 8-[[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate
SMILESCOC(=O)c1c2c(c(NC(=O)NSc3cc(C(C)(C)O)ccc3F)c3c1CCC3)CCC2
InChIInChI=1S/C24H27FN2O4S/c1-24(2,30)13-10-11-18(25)19(12-13)32-27-23(29)26-21-16-8-4-6-14(16)20(22(28)31-3)15-7-5-9-17(15)21/h10-12,30H,4-9H2,1-3H3,(H2,26,27,29)
InChIKeyURGAHQSQHPRCNB-UHFFFAOYSA-N
XLogP4.65
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate?
The IUPAC name of methyl 8-[[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate (CID 153337557) is methyl 8-[[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate.
What is the SMILES notation for methyl 8-[[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate?
The canonical SMILES for methyl 8-[[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate is COC(=O)c1c2c(c(NC(=O)NSc3cc(C(C)(C)O)ccc3F)c3c1CCC3)CCC2.
What is the InChIKey of methyl 8-[[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate?
The InChIKey is URGAHQSQHPRCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4S/c1-24(2,30)13-10-11-18(25)19(12-13)32-27-23(29)26-21-16-8-4-6-14(16)20(22(28)31-3)15-7-5-9-17(15)21/h10-12,30H,4-9H2,1-3H3,(H2,26,27,29).
What are the key properties of methyl 8-[[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate?
methyl 8-[[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate is sourced from PubChem (CID 153337557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).