N-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

C15H19N3O3S2 — CID 78783496

About N-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

N-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 78783496) has the molecular formula C15H19N3O3S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
• PubChem CID: 78783496
• Molecular Formula: C15H19N3O3S2
• Molecular Weight: 353.47 g/mol
• Exact Mass: 353.09
• IUPAC Name: N-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
• SMILES: O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO
• InChI: InChI=1S/C15H19N3O3S2/c19-6-5-16-12(20)8-22-7-11-17-14(21)13-9-3-1-2-4-10(9)23-15(13)18-11/h19H,1-8H2,(H,16,20)(H,17,18,21)
• InChIKey: FDPHIRUBUIFMMB-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.47
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The IUPAC name of N-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 78783496) is N-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

What is the SMILES notation for N-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The canonical SMILES for N-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO.

What is the InChIKey of N-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The InChIKey is FDPHIRUBUIFMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S2/c19-6-5-16-12(20)8-22-7-11-17-14(21)13-9-3-1-2-4-10(9)23-15(13)18-11/h19H,1-8H2,(H,16,20)(H,17,18,21).

What are the key properties of N-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

N-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 353.47 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 78783496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).