N'-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide

C20H20N4O3S3 — CID 3597654

About N'-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide

N'-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide (PubChem CID 3597654) has the molecular formula C20H20N4O3S3 and a molecular weight of 460.61 g/mol. Its IUPAC name is N'-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide.

Molecular Properties

• Compound Name: N'-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide
• PubChem CID: 3597654
• Molecular Formula: C20H20N4O3S3
• Molecular Weight: 460.61 g/mol
• Exact Mass: 460.07
• IUPAC Name: N'-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide
• SMILES: C=CCn1c(SCC(=O)NNC(=O)c2cccs2)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C20H20N4O3S3/c1-2-9-24-19(27)16-12-6-3-4-7-13(12)30-18(16)21-20(24)29-11-15(25)22-23-17(26)14-8-5-10-28-14/h2,5,8,10H,1,3-4,6-7,9,11H2,(H,22,25)(H,23,26)
• InChIKey: RHQGKICPIRDRDV-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.61
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide?

The IUPAC name of N'-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide (CID 3597654) is N'-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide.

What is the SMILES notation for N'-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide?

The canonical SMILES for N'-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide is C=CCn1c(SCC(=O)NNC(=O)c2cccs2)nc2sc3c(c2c1=O)CCCC3.

What is the InChIKey of N'-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide?

The InChIKey is RHQGKICPIRDRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S3/c1-2-9-24-19(27)16-12-6-3-4-7-13(12)30-18(16)21-20(24)29-11-15(25)22-23-17(26)14-8-5-10-28-14/h2,5,8,10H,1,3-4,6-7,9,11H2,(H,22,25)(H,23,26).

What are the key properties of N'-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide?

N'-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide has a molecular weight of 460.61 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 3597654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).