2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide

C27H23F3N4O2S2 — CID 6861863

IUPAC2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3C(F)(F)F)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C27H23F3N4O2S2/c1-16-10-12-18(13-11-16)34-25(36)23-19-7-3-5-9-21(19)38-24(23)32-26(34)37-15-22(35)33-31-14-17-6-2-4-8-20(17)27(28,29)30/h2,4,6,8,10-14H,3,5,7,9,15H2,1H3,(H,33,35)/b31-14+
InChIKeyCZRGELABQKCENB-XAZZYMPDSA-N
MW556.64 g/mol
LogP5.90
Rot. Bonds6

About 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide

2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide (PubChem CID 6861863) has the molecular formula C27H23F3N4O2S2 and a molecular weight of 556.64 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
PubChem CID6861863
Molecular FormulaC27H23F3N4O2S2
Molecular Weight556.64 g/mol
Exact Mass556.12
IUPAC Name2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3C(F)(F)F)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C27H23F3N4O2S2/c1-16-10-12-18(13-11-16)34-25(36)23-19-7-3-5-9-21(19)38-24(23)32-26(34)37-15-22(35)33-31-14-17-6-2-4-8-20(17)27(28,29)30/h2,4,6,8,10-14H,3,5,7,9,15H2,1H3,(H,33,35)/b31-14+
InChIKeyCZRGELABQKCENB-XAZZYMPDSA-N
XLogP5.90
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide with MolForge

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Related Compounds

2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6868592
2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(2-methylphenyl)methylideneamino]acetamide
CID 4501823
N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 6869201
N-[(2-fluorophenyl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5183401
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4599742
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2067835
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 4513088
N-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 6879995
2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 6879329
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 6867992
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135752123
N-(4-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2383568

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide (CID 6861863) is 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3C(F)(F)F)nc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The InChIKey is CZRGELABQKCENB-XAZZYMPDSA-N. The full InChI is InChI=1S/C27H23F3N4O2S2/c1-16-10-12-18(13-11-16)34-25(36)23-19-7-3-5-9-21(19)38-24(23)32-26(34)37-15-22(35)33-31-14-17-6-2-4-8-20(17)27(28,29)30/h2,4,6,8,10-14H,3,5,7,9,15H2,1H3,(H,33,35)/b31-14+.
What are the key properties of 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide has a molecular weight of 556.64 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6861863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).