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

C18H21N5O3S2 — CID 135095601

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

N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135095601) has the molecular formula C18H21N5O3S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 135095601
• Molecular Formula: C18H21N5O3S2
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.11
• IUPAC Name: N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N(CCO)Cc1ncc[nH]1
• InChI: InChI=1S/C18H21N5O3S2/c24-8-7-23(9-13-19-5-6-20-13)14(25)10-27-18-21-16(26)15-11-3-1-2-4-12(11)28-17(15)22-18/h5-6,24H,1-4,7-10H2,(H,19,20)(H,21,22,26)
• InChIKey: KIQNJHHAPNZPOH-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 114.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 135095601) is N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N(CCO)Cc1ncc[nH]1.

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

The InChIKey is KIQNJHHAPNZPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S2/c24-8-7-23(9-13-19-5-6-20-13)14(25)10-27-18-21-16(26)15-11-3-1-2-4-12(11)28-17(15)22-18/h5-6,24H,1-4,7-10H2,(H,19,20)(H,21,22,26).

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

N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 419.53 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135095601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).