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

C22H16FN5OS3 — CID 3177737

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
SMILESN#Cc1c(NC(=O)CSc2ncnc3c(-c4ccc(F)cc4)nsc23)sc2c1CCCC2
InChIInChI=1S/C22H16FN5OS3/c23-13-7-5-12(6-8-13)18-19-20(32-28-18)22(26-11-25-19)30-10-17(29)27-21-15(9-24)14-3-1-2-4-16(14)31-21/h5-8,11H,1-4,10H2,(H,27,29)
InChIKeySLGFUOLIHYODKN-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.44
Rot. Bonds5

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide (PubChem CID 3177737) has the molecular formula C22H16FN5OS3 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
PubChem CID3177737
Molecular FormulaC22H16FN5OS3
Molecular Weight481.60 g/mol
Exact Mass481.05
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
SMILESN#Cc1c(NC(=O)CSc2ncnc3c(-c4ccc(F)cc4)nsc23)sc2c1CCCC2
InChIInChI=1S/C22H16FN5OS3/c23-13-7-5-12(6-8-13)18-19-20(32-28-18)22(26-11-25-19)30-10-17(29)27-21-15(9-24)14-3-1-2-4-16(14)31-21/h5-8,11H,1-4,10H2,(H,27,29)
InChIKeySLGFUOLIHYODKN-UHFFFAOYSA-N
XLogP5.44
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 46666704
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-quinazolin-4-ylsulfanylacetamide
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N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-quinazolin-4-ylsulfanylacetamide
CID 2369821
N-(2,5-dimethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1150054
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2409333
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597202
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CID 838555
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-oxo-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)butanamide
CID 2383978
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propanamide
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N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
CID 2950977
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416526

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide (CID 3177737) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide is N#Cc1c(NC(=O)CSc2ncnc3c(-c4ccc(F)cc4)nsc23)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The InChIKey is SLGFUOLIHYODKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5OS3/c23-13-7-5-12(6-8-13)18-19-20(32-28-18)22(26-11-25-19)30-10-17(29)27-21-15(9-24)14-3-1-2-4-16(14)31-21/h5-8,11H,1-4,10H2,(H,27,29).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide has a molecular weight of 481.60 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide is sourced from PubChem (CID 3177737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).