N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide

C18H16N4OS3 — CID 46666704

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
SMILESN#Cc1c(NC(=O)CSc2ncnc3ccsc23)sc2c1CCCCC2
InChIInChI=1S/C18H16N4OS3/c19-8-12-11-4-2-1-3-5-14(11)26-17(12)22-15(23)9-25-18-16-13(6-7-24-16)20-10-21-18/h6-7,10H,1-5,9H2,(H,22,23)
InChIKeyKHYPWIQGRBRJHR-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.62
Rot. Bonds4

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide (PubChem CID 46666704) has the molecular formula C18H16N4OS3 and a molecular weight of 400.55 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
PubChem CID46666704
Molecular FormulaC18H16N4OS3
Molecular Weight400.55 g/mol
Exact Mass400.05
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
SMILESN#Cc1c(NC(=O)CSc2ncnc3ccsc23)sc2c1CCCCC2
InChIInChI=1S/C18H16N4OS3/c19-8-12-11-4-2-1-3-5-14(11)26-17(12)22-15(23)9-25-18-16-13(6-7-24-16)20-10-21-18/h6-7,10H,1-5,9H2,(H,22,23)
InChIKeyKHYPWIQGRBRJHR-UHFFFAOYSA-N
XLogP4.62
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 ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide with MolForge

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Related Compounds

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CID 24559112
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-quinazolin-4-ylsulfanylacetamide
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CID 2409333
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CID 3177737
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CID 838555
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CID 1005151

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide (CID 46666704) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide is N#Cc1c(NC(=O)CSc2ncnc3ccsc23)sc2c1CCCCC2.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide?
The InChIKey is KHYPWIQGRBRJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS3/c19-8-12-11-4-2-1-3-5-14(11)26-17(12)22-15(23)9-25-18-16-13(6-7-24-16)20-10-21-18/h6-7,10H,1-5,9H2,(H,22,23).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide has a molecular weight of 400.55 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide is sourced from PubChem (CID 46666704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).