N-(2,5-difluorophenyl)-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide

C20H13F2N5O3S2 — CID 50785038

IUPACN-(2,5-difluorophenyl)-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc2n(Cc3ccco3)c(=O)c3sccc3n12)Nc1cc(F)ccc1F
InChIInChI=1S/C20H13F2N5O3S2/c21-11-3-4-13(22)14(8-11)23-16(28)10-32-20-25-24-19-26(9-12-2-1-6-30-12)18(29)17-15(27(19)20)5-7-31-17/h1-8H,9-10H2,(H,23,28)
InChIKeyAZKMIVGJPGOAMY-UHFFFAOYSA-N
MW473.49 g/mol
LogP3.76
Rot. Bonds6

About N-(2,5-difluorophenyl)-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide

N-(2,5-difluorophenyl)-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide (PubChem CID 50785038) has the molecular formula C20H13F2N5O3S2 and a molecular weight of 473.49 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
PubChem CID50785038
Molecular FormulaC20H13F2N5O3S2
Molecular Weight473.49 g/mol
Exact Mass473.04
IUPAC NameN-(2,5-difluorophenyl)-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc2n(Cc3ccco3)c(=O)c3sccc3n12)Nc1cc(F)ccc1F
InChIInChI=1S/C20H13F2N5O3S2/c21-11-3-4-13(22)14(8-11)23-16(28)10-32-20-25-24-19-26(9-12-2-1-6-30-12)18(29)17-15(27(19)20)5-7-31-17/h1-8H,9-10H2,(H,23,28)
InChIKeyAZKMIVGJPGOAMY-UHFFFAOYSA-N
XLogP3.76
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(2,5-difluorophenyl)-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-difluorophenyl)-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide (CID 50785038) is N-(2,5-difluorophenyl)-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-difluorophenyl)-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide is O=C(CSc1nnc2n(Cc3ccco3)c(=O)c3sccc3n12)Nc1cc(F)ccc1F.
What is the InChIKey of N-(2,5-difluorophenyl)-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?
The InChIKey is AZKMIVGJPGOAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N5O3S2/c21-11-3-4-13(22)14(8-11)23-16(28)10-32-20-25-24-19-26(9-12-2-1-6-30-12)18(29)17-15(27(19)20)5-7-31-17/h1-8H,9-10H2,(H,23,28).
What are the key properties of N-(2,5-difluorophenyl)-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?
N-(2,5-difluorophenyl)-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide has a molecular weight of 473.49 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide is sourced from PubChem (CID 50785038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).