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

C18H16ClN3O2S — CID 7885834

IUPACN-(3-chloro-2-methylphenyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)Cn1cnc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C18H16ClN3O2S/c1-10-12(19)5-3-6-13(10)21-15(23)8-22-9-20-17-16(18(22)24)11-4-2-7-14(11)25-17/h3,5-6,9H,2,4,7-8H2,1H3,(H,21,23)
InChIKeySLIMKNMVPHWULR-UHFFFAOYSA-N
MW373.87 g/mol
LogP3.55
Rot. Bonds3

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

N-(3-chloro-2-methylphenyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide (PubChem CID 7885834) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
PubChem CID7885834
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC NameN-(3-chloro-2-methylphenyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)Cn1cnc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C18H16ClN3O2S/c1-10-12(19)5-3-6-13(10)21-15(23)8-22-9-20-17-16(18(22)24)11-4-2-7-14(11)25-17/h3,5-6,9H,2,4,7-8H2,1H3,(H,21,23)
InChIKeySLIMKNMVPHWULR-UHFFFAOYSA-N
XLogP3.55
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7885809
N-[(2,3-dimethylphenyl)carbamoyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 24523050
N-(2,4-dichlorophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629377
N-(3-chloro-4-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629368
N-(2,3-dichlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 24529447
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
CID 112772865
N-(3-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7104057
N-(3-chloro-2-methylphenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40824779
N-benzhydryl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7885819
N-(2-bromophenyl)-2-[[2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetyl]amino]acetamide
CID 112795642
N-(3-methylbutan-2-yl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 51196081
3-[2-(2-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629422

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide (CID 7885834) is N-(3-chloro-2-methylphenyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide is Cc1c(Cl)cccc1NC(=O)Cn1cnc2sc3c(c2c1=O)CCC3.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide?
The InChIKey is SLIMKNMVPHWULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-10-12(19)5-3-6-13(10)21-15(23)8-22-9-20-17-16(18(22)24)11-4-2-7-14(11)25-17/h3,5-6,9H,2,4,7-8H2,1H3,(H,21,23).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide?
N-(3-chloro-2-methylphenyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide has a molecular weight of 373.87 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide is sourced from PubChem (CID 7885834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).