N-(2,3-dimethylphenyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

C25H23N3O2S2 — CID 35647985

IUPACN-(2,3-dimethylphenyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)c1C
InChIInChI=1S/C25H23N3O2S2/c1-15-8-6-12-19(16(15)2)26-21(29)14-31-25-27-23-22(18-11-7-13-20(18)32-23)24(30)28(25)17-9-4-3-5-10-17/h3-6,8-10,12H,7,11,13-14H2,1-2H3,(H,26,29)
InChIKeyVJNQVFAVENLOGF-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.28
Rot. Bonds5

About N-(2,3-dimethylphenyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

N-(2,3-dimethylphenyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (PubChem CID 35647985) has the molecular formula C25H23N3O2S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
PubChem CID35647985
Molecular FormulaC25H23N3O2S2
Molecular Weight461.61 g/mol
Exact Mass461.12
IUPAC NameN-(2,3-dimethylphenyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)c1C
InChIInChI=1S/C25H23N3O2S2/c1-15-8-6-12-19(16(15)2)26-21(29)14-31-25-27-23-22(18-11-7-13-20(18)32-23)24(30)28(25)17-9-4-3-5-10-17/h3-6,8-10,12H,7,11,13-14H2,1-2H3,(H,26,29)
InChIKeyVJNQVFAVENLOGF-UHFFFAOYSA-N
XLogP5.28
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 5036867
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
N-(2,6-diethylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3135507
N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4853161
N-benzyl-2-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 3487577
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3867214
N-(2,5-difluorophenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4028064
2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 2243013
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-phenylacetamide
CID 1215019
N-(3-chlorophenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3135511
2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 5171119
N-benzyl-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]acetamide
CID 35645864

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (CID 35647985) is N-(2,3-dimethylphenyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The InChIKey is VJNQVFAVENLOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S2/c1-15-8-6-12-19(16(15)2)26-21(29)14-31-25-27-23-22(18-11-7-13-20(18)32-23)24(30)28(25)17-9-4-3-5-10-17/h3-6,8-10,12H,7,11,13-14H2,1-2H3,(H,26,29).
What are the key properties of N-(2,3-dimethylphenyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
N-(2,3-dimethylphenyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide has a molecular weight of 461.61 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is sourced from PubChem (CID 35647985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).