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

C20H16ClN5O2S2 — CID 16859815

IUPAC2-[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
SMILESO=C(CC1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21)NCc1cccs1
InChIInChI=1S/C20H16ClN5O2S2/c21-12-3-1-4-13(7-12)26-18-16(10-23-26)19(28)25-14(11-30-20(25)24-18)8-17(27)22-9-15-5-2-6-29-15/h1-7,10,14H,8-9,11H2,(H,22,27)
InChIKeyXFFCBYGDYGXNEI-UHFFFAOYSA-N
MW457.97 g/mol
LogP3.65
Rot. Bonds5

About 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

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 (PubChem CID 16859815) has the molecular formula C20H16ClN5O2S2 and a molecular weight of 457.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID16859815
Molecular FormulaC20H16ClN5O2S2
Molecular Weight457.97 g/mol
Exact Mass457.04
IUPAC Name2-[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
SMILESO=C(CC1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21)NCc1cccs1
InChIInChI=1S/C20H16ClN5O2S2/c21-12-3-1-4-13(7-12)26-18-16(10-23-26)19(28)25-14(11-30-20(25)24-18)8-17(27)22-9-15-5-2-6-29-15/h1-7,10,14H,8-9,11H2,(H,22,27)
InChIKeyXFFCBYGDYGXNEI-UHFFFAOYSA-N
XLogP3.65
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.97
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(12S)-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-(1,3-thiazol-2-yl)acetamide
CID 42065568
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-cyclododecylacetamide
CID 16859799
2-[(12S)-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-pyridin-2-ylacetamide
CID 51511901
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-[4-(trifluoromethyl)phenyl]acetamide
CID 16859855
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-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 16859921
N-(4-anilinophenyl)-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]acetamide
CID 16859942
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-(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-[(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
6-(3-chlorophenyl)-12-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859748
N,N-dibenzyl-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]acetamide
CID 16859735
N-(furan-2-ylmethyl)-2-(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 16802693

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21)NCc1cccs1.
What is the InChIKey of 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?
The InChIKey is XFFCBYGDYGXNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2S2/c21-12-3-1-4-13(7-12)26-18-16(10-23-26)19(28)25-14(11-30-20(25)24-18)8-17(27)22-9-15-5-2-6-29-15/h1-7,10,14H,8-9,11H2,(H,22,27).
What are the key properties of 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?
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 has a molecular weight of 457.97 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16859815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).