N-(2-cyanophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;methane

C50H44FN7O8S2 — CID 157468884

IUPACN-(2-cyanophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;methane
SMILESC.C.C.N#Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2sc3ccccc3c21.O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2sc3ccccc3c21)Nc1ccccc1F
InChIInChI=1S/C24H16N4O4S.C23H16FN3O4S.3CH4/c25-12-15-6-1-3-9-18(15)26-20(29)14-27-21-17-8-2-4-10-19(17)33-22(21)23(30)28(24(27)31)13-16-7-5-11-32-16;24-16-8-2-3-9-17(16)25-19(28)13-26-20-15-7-1-4-10-18(15)32-21(20)22(29)27(23(26)30)12-14-6-5-11-31-14;;;/h1-11H,13-14H2,(H,26,29);1-11H,12-13H2,(H,25,28);3*1H4
InChIKeyBUUGYRIWKWWOQW-UHFFFAOYSA-N
MW954.08 g/mol
LogP9.23
Rot. Bonds10

About N-(2-cyanophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;methane

N-(2-cyanophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;methane (PubChem CID 157468884) has the molecular formula C50H44FN7O8S2 and a molecular weight of 954.08 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;methane.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;methane
PubChem CID157468884
Molecular FormulaC50H44FN7O8S2
Molecular Weight954.08 g/mol
Exact Mass953.27
IUPAC NameN-(2-cyanophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;methane
SMILESC.C.C.N#Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2sc3ccccc3c21.O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2sc3ccccc3c21)Nc1ccccc1F
InChIInChI=1S/C24H16N4O4S.C23H16FN3O4S.3CH4/c25-12-15-6-1-3-9-18(15)26-20(29)14-27-21-17-8-2-4-10-19(17)33-22(21)23(30)28(24(27)31)13-16-7-5-11-32-16;24-16-8-2-3-9-17(16)25-19(28)13-26-20-15-7-1-4-10-18(15)32-21(20)22(29)27(23(26)30)12-14-6-5-11-31-14;;;/h1-11H,13-14H2,(H,26,29);1-11H,12-13H2,(H,25,28);3*1H4
InChIKeyBUUGYRIWKWWOQW-UHFFFAOYSA-N
XLogP9.23
TPSA196.27 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.08
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze N-(2-cyanophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;methane?
The IUPAC name of N-(2-cyanophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;methane (CID 157468884) is N-(2-cyanophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;methane.
What is the SMILES notation for N-(2-cyanophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;methane?
The canonical SMILES for N-(2-cyanophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;methane is C.C.C.N#Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2sc3ccccc3c21.O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2sc3ccccc3c21)Nc1ccccc1F.
What is the InChIKey of N-(2-cyanophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;methane?
The InChIKey is BUUGYRIWKWWOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O4S.C23H16FN3O4S.3CH4/c25-12-15-6-1-3-9-18(15)26-20(29)14-27-21-17-8-2-4-10-19(17)33-22(21)23(30)28(24(27)31)13-16-7-5-11-32-16;24-16-8-2-3-9-17(16)25-19(28)13-26-20-15-7-1-4-10-18(15)32-21(20)22(29)27(23(26)30)12-14-6-5-11-31-14;;;/h1-11H,13-14H2,(H,26,29);1-11H,12-13H2,(H,25,28);3*1H4.
What are the key properties of N-(2-cyanophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;methane?
N-(2-cyanophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;methane has a molecular weight of 954.08 g/mol, XLogP of 9.23, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;N-(2-fluorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetamide;methane is sourced from PubChem (CID 157468884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).