N-[2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzamide

C25H20FN3O3S2 — CID 16570268

IUPACN-[2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CCCC3)NC(=O)c1ccccc1
InChIInChI=1S/C25H20FN3O3S2/c26-17-11-5-6-12-18(17)29-24(32)21-16-10-4-7-13-19(16)34-23(21)28-25(29)33-14-20(30)27-22(31)15-8-2-1-3-9-15/h1-3,5-6,8-9,11-12H,4,7,10,13-14H2,(H,27,30,31)
InChIKeyFLHVYNQERSYZLX-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.51
Rot. Bonds5

About N-[2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzamide

N-[2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzamide (PubChem CID 16570268) has the molecular formula C25H20FN3O3S2 and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzamide.

Molecular Properties

Compound NameN-[2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzamide
PubChem CID16570268
Molecular FormulaC25H20FN3O3S2
Molecular Weight493.59 g/mol
Exact Mass493.09
IUPAC NameN-[2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CCCC3)NC(=O)c1ccccc1
InChIInChI=1S/C25H20FN3O3S2/c26-17-11-5-6-12-18(17)29-24(32)21-16-10-4-7-13-19(16)34-23(21)28-25(29)33-14-20(30)27-22(31)15-8-2-1-3-9-15/h1-3,5-6,8-9,11-12H,4,7,10,13-14H2,(H,27,30,31)
InChIKeyFLHVYNQERSYZLX-UHFFFAOYSA-N
XLogP4.51
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 3420051
N-cyclopentyl-2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2644727
2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2645216
N-[2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]benzamide
CID 16569576
N-(4-cyanophenyl)-2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4029461
3-(2-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2458529
3-(2-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3416537
methyl 4-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 4014384
N-(2-cyano-3-methylbutan-2-yl)-2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4817776
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2602157
N-methyl-2-[[4-(2-methylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 8663370
3-(2-fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112774883

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzamide?
The IUPAC name of N-[2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzamide (CID 16570268) is N-[2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzamide.
What is the SMILES notation for N-[2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzamide?
The canonical SMILES for N-[2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzamide is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CCCC3)NC(=O)c1ccccc1.
What is the InChIKey of N-[2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzamide?
The InChIKey is FLHVYNQERSYZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3S2/c26-17-11-5-6-12-18(17)29-24(32)21-16-10-4-7-13-19(16)34-23(21)28-25(29)33-14-20(30)27-22(31)15-8-2-1-3-9-15/h1-3,5-6,8-9,11-12H,4,7,10,13-14H2,(H,27,30,31).
What are the key properties of N-[2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzamide?
N-[2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzamide has a molecular weight of 493.59 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzamide is sourced from PubChem (CID 16570268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).