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

C20H19FN4O3S2 — CID 5236953

IUPACN-carbamoyl-2-[[3-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC1CCc2c(sc3nc(SCC(=O)NC(N)=O)n(-c4ccccc4F)c(=O)c23)C1
InChIInChI=1S/C20H19FN4O3S2/c1-10-6-7-11-14(8-10)30-17-16(11)18(27)25(13-5-3-2-4-12(13)21)20(24-17)29-9-15(26)23-19(22)28/h2-5,10H,6-9H2,1H3,(H3,22,23,26,28)
InChIKeyOQGIFVASRXISPD-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.00
Rot. Bonds4

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

N-carbamoyl-2-[[3-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 5236953) has the molecular formula C20H19FN4O3S2 and a molecular weight of 446.53 g/mol. Its IUPAC name is N-carbamoyl-2-[[3-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-carbamoyl-2-[[3-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID5236953
Molecular FormulaC20H19FN4O3S2
Molecular Weight446.53 g/mol
Exact Mass446.09
IUPAC NameN-carbamoyl-2-[[3-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC1CCc2c(sc3nc(SCC(=O)NC(N)=O)n(-c4ccccc4F)c(=O)c23)C1
InChIInChI=1S/C20H19FN4O3S2/c1-10-6-7-11-14(8-10)30-17-16(11)18(27)25(13-5-3-2-4-12(13)21)20(24-17)29-9-15(26)23-19(22)28/h2-5,10H,6-9H2,1H3,(H3,22,23,26,28)
InChIKeyOQGIFVASRXISPD-UHFFFAOYSA-N
XLogP3.00
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-carbamoyl-2-[[3-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[(7R)-3-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2644721
N-cyclopropyl-2-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2102641
N-ethyl-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4517932
2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 40942619
3-(2-fluorophenyl)-7-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42936223
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
N-carbamoyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2610825
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-[[2-[[(7S)-7-methyl-3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 98406136
2-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 7367509
2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 3854836

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[[3-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-carbamoyl-2-[[3-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 5236953) is N-carbamoyl-2-[[3-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-carbamoyl-2-[[3-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-carbamoyl-2-[[3-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is CC1CCc2c(sc3nc(SCC(=O)NC(N)=O)n(-c4ccccc4F)c(=O)c23)C1.
What is the InChIKey of N-carbamoyl-2-[[3-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is OQGIFVASRXISPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S2/c1-10-6-7-11-14(8-10)30-17-16(11)18(27)25(13-5-3-2-4-12(13)21)20(24-17)29-9-15(26)23-19(22)28/h2-5,10H,6-9H2,1H3,(H3,22,23,26,28).
What are the key properties of N-carbamoyl-2-[[3-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-carbamoyl-2-[[3-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 446.53 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[[3-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5236953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).