2-[(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide

C15H19N3OS2 — CID 3213126

IUPAC2-[(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCCc1nc(SCC(N)=O)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C15H19N3OS2/c1-3-12-17-14(20-7-11(16)19)13-9-5-4-8(2)6-10(9)21-15(13)18-12/h8H,3-7H2,1-2H3,(H2,16,19)
InChIKeyDXJTVSSBQMFRAJ-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.96
Rot. Bonds4

About 2-[(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide

2-[(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 3213126) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-[(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID3213126
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC Name2-[(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCCc1nc(SCC(N)=O)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C15H19N3OS2/c1-3-12-17-14(20-7-11(16)19)13-9-5-4-8(2)6-10(9)21-15(13)18-12/h8H,3-7H2,1-2H3,(H2,16,19)
InChIKeyDXJTVSSBQMFRAJ-UHFFFAOYSA-N
XLogP2.96
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 3213126) is 2-[(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is CCc1nc(SCC(N)=O)c2c3c(sc2n1)CC(C)CC3.
What is the InChIKey of 2-[(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is DXJTVSSBQMFRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-3-12-17-14(20-7-11(16)19)13-9-5-4-8(2)6-10(9)21-15(13)18-12/h8H,3-7H2,1-2H3,(H2,16,19).
What are the key properties of 2-[(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
2-[(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 321.47 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 3213126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).