N'-[(2R)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]cyclopropanecarbohydrazide

C18H22N4O3S2 — CID 25492760

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

N'-[(2R)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]cyclopropanecarbohydrazide (PubChem CID 25492760) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N'-[(2R)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]cyclopropanecarbohydrazide.

Molecular Properties

• Compound Name: N'-[(2R)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]cyclopropanecarbohydrazide
• PubChem CID: 25492760
• Molecular Formula: C18H22N4O3S2
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.11
• IUPAC Name: N'-[(2R)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]cyclopropanecarbohydrazide
• SMILES: C[C@@H](SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)NNC(=O)C1CC1
• InChI: InChI=1S/C18H22N4O3S2/c1-9(15(23)21-22-16(24)10-6-7-10)26-8-13-19-17(25)14-11-4-2-3-5-12(11)27-18(14)20-13/h9-10H,2-8H2,1H3,(H,21,23)(H,22,24)(H,19,20,25)/t9-/m1/s1
• InChIKey: BNKAXEWJJGWUNN-SECBINFHSA-N
• XLogP: 2.04
• TPSA: 103.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N'-[(2R)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]cyclopropanecarbohydrazide (CID 25492760) is N'-[(2R)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]cyclopropanecarbohydrazide.

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

The canonical SMILES for N'-[(2R)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]cyclopropanecarbohydrazide is C[C@@H](SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)NNC(=O)C1CC1.

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

The InChIKey is BNKAXEWJJGWUNN-SECBINFHSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-9(15(23)21-22-16(24)10-6-7-10)26-8-13-19-17(25)14-11-4-2-3-5-12(11)27-18(14)20-13/h9-10H,2-8H2,1H3,(H,21,23)(H,22,24)(H,19,20,25)/t9-/m1/s1.

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

N'-[(2R)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]cyclopropanecarbohydrazide has a molecular weight of 406.53 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2R)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]cyclopropanecarbohydrazide is sourced from PubChem (CID 25492760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).