2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C23H19ClN6OS2 — CID 3193803

IUPAC2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCC1CCc2c(sc(NC(=O)CSc3ncnc4c3cnn4-c3ccccc3Cl)c2C#N)C1
InChIInChI=1S/C23H19ClN6OS2/c1-13-6-7-14-15(9-25)23(33-19(14)8-13)29-20(31)11-32-22-16-10-28-30(21(16)26-12-27-22)18-5-3-2-4-17(18)24/h2-5,10,12-13H,6-8,11H2,1H3,(H,29,31)
InChIKeyZAISXQJNQZTCJU-UHFFFAOYSA-N
MW495.03 g/mol
LogP5.26
Rot. Bonds5

About 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 3193803) has the molecular formula C23H19ClN6OS2 and a molecular weight of 495.03 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
PubChem CID3193803
Molecular FormulaC23H19ClN6OS2
Molecular Weight495.03 g/mol
Exact Mass494.08
IUPAC Name2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCC1CCc2c(sc(NC(=O)CSc3ncnc4c3cnn4-c3ccccc3Cl)c2C#N)C1
InChIInChI=1S/C23H19ClN6OS2/c1-13-6-7-14-15(9-25)23(33-19(14)8-13)29-20(31)11-32-22-16-10-28-30(21(16)26-12-27-22)18-5-3-2-4-17(18)24/h2-5,10,12-13H,6-8,11H2,1H3,(H,29,31)
InChIKeyZAISXQJNQZTCJU-UHFFFAOYSA-N
XLogP5.26
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.03
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 3193804
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 7889252
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylsulfanylacetamide
CID 730376
[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium
CID 2698523
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 40591489
2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 19631892
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 2450458
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 4593762
N-(3-cyanothiophen-2-yl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 7637357
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1445402
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 1445422
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide
CID 2399681

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The IUPAC name of 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 3193803) is 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is CC1CCc2c(sc(NC(=O)CSc3ncnc4c3cnn4-c3ccccc3Cl)c2C#N)C1.
What is the InChIKey of 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The InChIKey is ZAISXQJNQZTCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6OS2/c1-13-6-7-14-15(9-25)23(33-19(14)8-13)29-20(31)11-32-22-16-10-28-30(21(16)26-12-27-22)18-5-3-2-4-17(18)24/h2-5,10,12-13H,6-8,11H2,1H3,(H,29,31).
What are the key properties of 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 495.03 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 3193803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).