6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile

C19H19N3O3S2 — CID 6499501

IUPAC6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)sc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C19H19N3O3S2/c20-7-12-14-15(16(24)22-18(25)21-14)27-17(12)26-8-13(23)19-4-9-1-10(5-19)3-11(2-9)6-19/h9-11H,1-6,8H2,(H2,21,22,24,25)
InChIKeyNTDNEOPGDFRFIF-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.03
Rot. Bonds4

About 6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile

6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 6499501) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
PubChem CID6499501
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)sc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C19H19N3O3S2/c20-7-12-14-15(16(24)22-18(25)21-14)27-17(12)26-8-13(23)19-4-9-1-10(5-19)3-11(2-9)6-19/h9-11H,1-6,8H2,(H2,21,22,24,25)
InChIKeyNTDNEOPGDFRFIF-UHFFFAOYSA-N
XLogP3.03
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile (CID 6499501) is 6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile is N#Cc1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)sc2c(=O)[nH]c(=O)[nH]c12.
What is the InChIKey of 6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is NTDNEOPGDFRFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c20-7-12-14-15(16(24)22-18(25)21-14)27-17(12)26-8-13(23)19-4-9-1-10(5-19)3-11(2-9)6-19/h9-11H,1-6,8H2,(H2,21,22,24,25).
What are the key properties of 6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile?
6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 401.51 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 6499501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).