N-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide

C23H17Cl2N3O3S — CID 31887400

IUPACN-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide
SMILESO=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2c3c(sc21)CCC3)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2N3O3S/c24-13-7-9-15(10-8-13)26-19(29)12-27-22-20(17-5-2-6-18(17)32-22)21(30)28(23(27)31)16-4-1-3-14(25)11-16/h1,3-4,7-11H,2,5-6,12H2,(H,26,29)
InChIKeyQRXXVYGGBLKIHP-UHFFFAOYSA-N
MW486.38 g/mol
LogP4.65
Rot. Bonds4

About N-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide

N-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide (PubChem CID 31887400) has the molecular formula C23H17Cl2N3O3S and a molecular weight of 486.38 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide
PubChem CID31887400
Molecular FormulaC23H17Cl2N3O3S
Molecular Weight486.38 g/mol
Exact Mass485.04
IUPAC NameN-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide
SMILESO=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2c3c(sc21)CCC3)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2N3O3S/c24-13-7-9-15(10-8-13)26-19(29)12-27-22-20(17-5-2-6-18(17)32-22)21(30)28(23(27)31)16-4-1-3-14(25)11-16/h1,3-4,7-11H,2,5-6,12H2,(H,26,29)
InChIKeyQRXXVYGGBLKIHP-UHFFFAOYSA-N
XLogP4.65
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide with MolForge

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Related Compounds

N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 22429306
N-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829643
N-(5-chloro-2-methylphenyl)-2-[4-(4-chlorophenyl)-3,5-dioxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-6-yl]acetamide
CID 2134259
N-(4-ethylphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 22429180
2-[11-acetyl-4-(3-chlorophenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-ethoxyphenyl)acetamide
CID 46506614
N-(4-chlorophenyl)-2-[3-(2-methoxyethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829398
2-[11-acetyl-4-(3-chlorophenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 16956158
2-[3-(4-chlorophenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 15999937
2-[4-(4-chlorophenyl)-3,5-dioxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-6-yl]-N,N-diethylacetamide
CID 15989231
2-[11-acetyl-4-(3-acetylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-methylphenyl)acetamide
CID 20879415
11-(4-chlorophenyl)-9-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 15989124
1-[(3-chlorophenyl)methyl]-3-(4-ethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 2134893

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide (CID 31887400) is N-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide is O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2c3c(sc21)CCC3)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide?
The InChIKey is QRXXVYGGBLKIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3S/c24-13-7-9-15(10-8-13)26-19(29)12-27-22-20(17-5-2-6-18(17)32-22)21(30)28(23(27)31)16-4-1-3-14(25)11-16/h1,3-4,7-11H,2,5-6,12H2,(H,26,29).
What are the key properties of N-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide?
N-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide has a molecular weight of 486.38 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide is sourced from PubChem (CID 31887400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).