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

C15H17N3OS2 — CID 1435159

IUPAC2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESNC(=O)CSc1nc(C2CC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C15H17N3OS2/c16-11(19)7-20-14-12-9-3-1-2-4-10(9)21-15(12)18-13(17-14)8-5-6-8/h8H,1-7H2,(H2,16,19)
InChIKeyFWZLSPGCLNXYDX-UHFFFAOYSA-N
MW319.46 g/mol
LogP3.02
Rot. Bonds4

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

2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 1435159) has the molecular formula C15H17N3OS2 and a molecular weight of 319.46 g/mol. Its IUPAC name is 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID1435159
Molecular FormulaC15H17N3OS2
Molecular Weight319.46 g/mol
Exact Mass319.08
IUPAC Name2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESNC(=O)CSc1nc(C2CC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C15H17N3OS2/c16-11(19)7-20-14-12-9-3-1-2-4-10(9)21-15(12)18-13(17-14)8-5-6-8/h8H,1-7H2,(H2,16,19)
InChIKeyFWZLSPGCLNXYDX-UHFFFAOYSA-N
XLogP3.02
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 1435159) is 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is NC(=O)CSc1nc(C2CC2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is FWZLSPGCLNXYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS2/c16-11(19)7-20-14-12-9-3-1-2-4-10(9)21-15(12)18-13(17-14)8-5-6-8/h8H,1-7H2,(H2,16,19).
What are the key properties of 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 319.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 1435159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).