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

C22H24FN3O2S2 — CID 112785344

IUPAC2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCCn1c(SCC(=O)N(C)Cc2ccc(F)cc2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C22H24FN3O2S2/c1-3-26-21(28)19-16-6-4-5-7-17(16)30-20(19)24-22(26)29-13-18(27)25(2)12-14-8-10-15(23)11-9-14/h8-11H,3-7,12-13H2,1-2H3
InChIKeyKLDGNQUCSCPZIG-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.25
Rot. Bonds6

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

2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 112785344) has the molecular formula C22H24FN3O2S2 and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
PubChem CID112785344
Molecular FormulaC22H24FN3O2S2
Molecular Weight445.59 g/mol
Exact Mass445.13
IUPAC Name2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCCn1c(SCC(=O)N(C)Cc2ccc(F)cc2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C22H24FN3O2S2/c1-3-26-21(28)19-16-6-4-5-7-17(16)30-20(19)24-22(26)29-13-18(27)25(2)12-14-8-10-15(23)11-9-14/h8-11H,3-7,12-13H2,1-2H3
InChIKeyKLDGNQUCSCPZIG-UHFFFAOYSA-N
XLogP4.25
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 30438814
N-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 7887783
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 37059220
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 989866
2-benzylsulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3129010
methyl 4-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 3988208
11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1357432
ethyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 912961
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 3865107
3-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1051704
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 3633296
N-[(4-fluorophenyl)methyl]-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2577343

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide (CID 112785344) is 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide is CCn1c(SCC(=O)N(C)Cc2ccc(F)cc2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is KLDGNQUCSCPZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S2/c1-3-26-21(28)19-16-6-4-5-7-17(16)30-20(19)24-22(26)29-13-18(27)25(2)12-14-8-10-15(23)11-9-14/h8-11H,3-7,12-13H2,1-2H3.
What are the key properties of 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 445.59 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 112785344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).