methyl 5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

C18H14FN5O3S2 — CID 50743653

IUPACmethyl 5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCOC(=O)c1sc2ncn3c(SCC(=O)Nc4ccc(F)cc4)nnc3c2c1C
InChIInChI=1S/C18H14FN5O3S2/c1-9-13-15-22-23-18(24(15)8-20-16(13)29-14(9)17(26)27-2)28-7-12(25)21-11-5-3-10(19)4-6-11/h3-6,8H,7H2,1-2H3,(H,21,25)
InChIKeyDRJWIBKLCVQBBI-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.30
Rot. Bonds5

About methyl 5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

methyl 5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 50743653) has the molecular formula C18H14FN5O3S2 and a molecular weight of 431.47 g/mol. Its IUPAC name is methyl 5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID50743653
Molecular FormulaC18H14FN5O3S2
Molecular Weight431.47 g/mol
Exact Mass431.05
IUPAC Namemethyl 5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCOC(=O)c1sc2ncn3c(SCC(=O)Nc4ccc(F)cc4)nnc3c2c1C
InChIInChI=1S/C18H14FN5O3S2/c1-9-13-15-22-23-18(24(15)8-20-16(13)29-14(9)17(26)27-2)28-7-12(25)21-11-5-3-10(19)4-6-11/h3-6,8H,7H2,1-2H3,(H,21,25)
InChIKeyDRJWIBKLCVQBBI-UHFFFAOYSA-N
XLogP3.30
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The IUPAC name of methyl 5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 50743653) is methyl 5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.
What is the SMILES notation for methyl 5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The canonical SMILES for methyl 5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is COC(=O)c1sc2ncn3c(SCC(=O)Nc4ccc(F)cc4)nnc3c2c1C.
What is the InChIKey of methyl 5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The InChIKey is DRJWIBKLCVQBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O3S2/c1-9-13-15-22-23-18(24(15)8-20-16(13)29-14(9)17(26)27-2)28-7-12(25)21-11-5-3-10(19)4-6-11/h3-6,8H,7H2,1-2H3,(H,21,25).
What are the key properties of methyl 5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
methyl 5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate has a molecular weight of 431.47 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 50743653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).