3-[[10-[(3-chlorophenyl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzonitrile

C24H18ClN3OS — CID 110832736

IUPAC3-[[10-[(3-chlorophenyl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2c(Cc3cccc(Cl)c3)nc3sc4c(c3c2=O)CCC4)c1
InChIInChI=1S/C24H18ClN3OS/c25-18-7-2-4-15(11-18)12-21-27-23-22(19-8-3-9-20(19)30-23)24(29)28(21)14-17-6-1-5-16(10-17)13-26/h1-2,4-7,10-11H,3,8-9,12,14H2
InChIKeyLPLPSFWMMZOJRQ-UHFFFAOYSA-N
MW431.95 g/mol
LogP5.11
Rot. Bonds4

About 3-[[10-[(3-chlorophenyl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzonitrile

3-[[10-[(3-chlorophenyl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzonitrile (PubChem CID 110832736) has the molecular formula C24H18ClN3OS and a molecular weight of 431.95 g/mol. Its IUPAC name is 3-[[10-[(3-chlorophenyl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[10-[(3-chlorophenyl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzonitrile
PubChem CID110832736
Molecular FormulaC24H18ClN3OS
Molecular Weight431.95 g/mol
Exact Mass431.09
IUPAC Name3-[[10-[(3-chlorophenyl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2c(Cc3cccc(Cl)c3)nc3sc4c(c3c2=O)CCC4)c1
InChIInChI=1S/C24H18ClN3OS/c25-18-7-2-4-15(11-18)12-21-27-23-22(19-8-3-9-20(19)30-23)24(29)28(21)14-17-6-1-5-16(10-17)13-26/h1-2,4-7,10-11H,3,8-9,12,14H2
InChIKeyLPLPSFWMMZOJRQ-UHFFFAOYSA-N
XLogP5.11
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.95
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[10-[(3-chlorophenyl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzonitrile with MolForge

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Related Compounds

3-[[2-[(3-chlorophenyl)methyl]-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
CID 110832740
(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformic acid
CID 23827908
3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 28895639
3-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 7168831
4-[(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 28895467
4-[[10-(2-methoxyethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzoic acid
CID 28895416
N-[(3-chlorophenyl)methyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 3941366
11-benzyl-10-(2-benzylidenehydrazinyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3705781
1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 2134893
3-[(4-bromophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28690996
2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile
CID 2121595
3-[(4-fluorophenyl)methyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28529455

Frequently Asked Questions

What is the IUPAC name of 3-[[10-[(3-chlorophenyl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzonitrile?
The IUPAC name of 3-[[10-[(3-chlorophenyl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzonitrile (CID 110832736) is 3-[[10-[(3-chlorophenyl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[10-[(3-chlorophenyl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[10-[(3-chlorophenyl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzonitrile is N#Cc1cccc(Cn2c(Cc3cccc(Cl)c3)nc3sc4c(c3c2=O)CCC4)c1.
What is the InChIKey of 3-[[10-[(3-chlorophenyl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzonitrile?
The InChIKey is LPLPSFWMMZOJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3OS/c25-18-7-2-4-15(11-18)12-21-27-23-22(19-8-3-9-20(19)30-23)24(29)28(21)14-17-6-1-5-16(10-17)13-26/h1-2,4-7,10-11H,3,8-9,12,14H2.
What are the key properties of 3-[[10-[(3-chlorophenyl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzonitrile?
3-[[10-[(3-chlorophenyl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzonitrile has a molecular weight of 431.95 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[10-[(3-chlorophenyl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzonitrile is sourced from PubChem (CID 110832736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).