N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide

C18H16N4OS3 — CID 7889252

IUPACN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)CSc3ncnc4sccc34)c2C#N)C1
InChIInChI=1S/C18H16N4OS3/c1-10-2-3-11-13(7-19)18(26-14(11)6-10)22-15(23)8-25-17-12-4-5-24-16(12)20-9-21-17/h4-5,9-10H,2-3,6,8H2,1H3,(H,22,23)/t10-/m1/s1
InChIKeyUIBAUCMVSPUCBV-SNVBAGLBSA-N
MW400.55 g/mol
LogP4.48
Rot. Bonds4

About N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (PubChem CID 7889252) has the molecular formula C18H16N4OS3 and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
PubChem CID7889252
Molecular FormulaC18H16N4OS3
Molecular Weight400.55 g/mol
Exact Mass400.05
IUPAC NameN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESC[C@@H]1CCc2c(sc(NC(=O)CSc3ncnc4sccc34)c2C#N)C1
InChIInChI=1S/C18H16N4OS3/c1-10-2-3-11-13(7-19)18(26-14(11)6-10)22-15(23)8-25-17-12-4-5-24-16(12)20-9-21-17/h4-5,9-10H,2-3,6,8H2,1H3,(H,22,23)/t10-/m1/s1
InChIKeyUIBAUCMVSPUCBV-SNVBAGLBSA-N
XLogP4.48
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide with MolForge

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Related Compounds

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-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 3193803
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylsulfanylacetamide
CID 730376
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
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 3166832
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 3448514
2-(5-tert-butyl-2-methylphenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 4544994
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
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-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675562
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725802
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide
CID 7266954

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The IUPAC name of 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) is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.
What is the SMILES notation for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The canonical SMILES for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is C[C@@H]1CCc2c(sc(NC(=O)CSc3ncnc4sccc34)c2C#N)C1.
What is the InChIKey of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The InChIKey is UIBAUCMVSPUCBV-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H16N4OS3/c1-10-2-3-11-13(7-19)18(26-14(11)6-10)22-15(23)8-25-17-12-4-5-24-16(12)20-9-21-17/h4-5,9-10H,2-3,6,8H2,1H3,(H,22,23)/t10-/m1/s1.
What are the key properties of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide has a molecular weight of 400.55 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is sourced from PubChem (CID 7889252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).