N-(2-chlorophenyl)-2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide

C20H20ClN5OS2 — CID 3203987

IUPACN-(2-chlorophenyl)-2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
SMILESCc1sc2nc(C(C)C)n3c(SCC(=O)Nc4ccccc4Cl)nnc3c2c1C
InChIInChI=1S/C20H20ClN5OS2/c1-10(2)17-23-19-16(11(3)12(4)29-19)18-24-25-20(26(17)18)28-9-15(27)22-14-8-6-5-7-13(14)21/h5-8,10H,9H2,1-4H3,(H,22,27)
InChIKeyYEYOHZJCYAPFJY-UHFFFAOYSA-N
MW446.00 g/mol
LogP5.46
Rot. Bonds5

About N-(2-chlorophenyl)-2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide

N-(2-chlorophenyl)-2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide (PubChem CID 3203987) has the molecular formula C20H20ClN5OS2 and a molecular weight of 446.00 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
PubChem CID3203987
Molecular FormulaC20H20ClN5OS2
Molecular Weight446.00 g/mol
Exact Mass445.08
IUPAC NameN-(2-chlorophenyl)-2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
SMILESCc1sc2nc(C(C)C)n3c(SCC(=O)Nc4ccccc4Cl)nnc3c2c1C
InChIInChI=1S/C20H20ClN5OS2/c1-10(2)17-23-19-16(11(3)12(4)29-19)18-24-25-20(26(17)18)28-9-15(27)22-14-8-6-5-7-13(14)21/h5-8,10H,9H2,1-4H3,(H,22,27)
InChIKeyYEYOHZJCYAPFJY-UHFFFAOYSA-N
XLogP5.46
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.00
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-chlorophenyl)-2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 3218869
2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3203995
N'-[2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetyl]-2-methylpropanehydrazide
CID 3204029
2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 1437771
2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 3204043
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1077883
2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 3218872
N-(2-chlorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005687
N-(3-chloro-2-methylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1144559
N-(4-methyl-1,3-thiazol-2-yl)-2-[(5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide
CID 43817148
N-(2-chlorophenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19721515
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2042960

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide (CID 3203987) is N-(2-chlorophenyl)-2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide is Cc1sc2nc(C(C)C)n3c(SCC(=O)Nc4ccccc4Cl)nnc3c2c1C.
What is the InChIKey of N-(2-chlorophenyl)-2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide?
The InChIKey is YEYOHZJCYAPFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5OS2/c1-10(2)17-23-19-16(11(3)12(4)29-19)18-24-25-20(26(17)18)28-9-15(27)22-14-8-6-5-7-13(14)21/h5-8,10H,9H2,1-4H3,(H,22,27).
What are the key properties of N-(2-chlorophenyl)-2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide?
N-(2-chlorophenyl)-2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide has a molecular weight of 446.00 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[(11,12-dimethyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 3203987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).