2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide

C24H22ClN5O3S — CID 16860151

IUPAC2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc(CCNC(=O)CC2CSc3nc4c(cnn4-c4ccc(Cl)cc4)c(=O)n32)c1
InChIInChI=1S/C24H22ClN5O3S/c1-33-19-4-2-3-15(11-19)9-10-26-21(31)12-18-14-34-24-28-22-20(23(32)29(18)24)13-27-30(22)17-7-5-16(25)6-8-17/h2-8,11,13,18H,9-10,12,14H2,1H3,(H,26,31)
InChIKeyNKTOHERYKXRBNV-UHFFFAOYSA-N
MW495.99 g/mol
LogP3.64
Rot. Bonds7

About 2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide

2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide (PubChem CID 16860151) has the molecular formula C24H22ClN5O3S and a molecular weight of 495.99 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
PubChem CID16860151
Molecular FormulaC24H22ClN5O3S
Molecular Weight495.99 g/mol
Exact Mass495.11
IUPAC Name2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc(CCNC(=O)CC2CSc3nc4c(cnn4-c4ccc(Cl)cc4)c(=O)n32)c1
InChIInChI=1S/C24H22ClN5O3S/c1-33-19-4-2-3-15(11-19)9-10-26-21(31)12-18-14-34-24-28-22-20(23(32)29(18)24)13-27-30(22)17-7-5-16(25)6-8-17/h2-8,11,13,18H,9-10,12,14H2,1H3,(H,26,31)
InChIKeyNKTOHERYKXRBNV-UHFFFAOYSA-N
XLogP3.64
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide with MolForge

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Related Compounds

N-benzyl-2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16860025
2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-octylacetamide
CID 16860155
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16860489
N-[(4-chlorophenyl)methyl]-2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16860482
2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,6-dimethylphenyl)acetamide
CID 16860112
2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-propylacetamide
CID 16860894
2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methoxyethyl)acetamide
CID 16860449
2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methoxyphenyl)acetamide
CID 16859856
N-(3-methylbutyl)-2-[(12S)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 42476864
N-[2-(diethylamino)ethyl]-2-[(12R)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 42476877
N-[2-(diethylamino)ethyl]-2-[(12S)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 42476880
2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 16859815

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide (CID 16860151) is 2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide is COc1cccc(CCNC(=O)CC2CSc3nc4c(cnn4-c4ccc(Cl)cc4)c(=O)n32)c1.
What is the InChIKey of 2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide?
The InChIKey is NKTOHERYKXRBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3S/c1-33-19-4-2-3-15(11-19)9-10-26-21(31)12-18-14-34-24-28-22-20(23(32)29(18)24)13-27-30(22)17-7-5-16(25)6-8-17/h2-8,11,13,18H,9-10,12,14H2,1H3,(H,26,31).
What are the key properties of 2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide?
2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide has a molecular weight of 495.99 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 16860151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).