(E)-3-amino-2-[2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile

C21H24N4O3S2 — CID 18777630

About (E)-3-amino-2-[2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile

(E)-3-amino-2-[2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile (PubChem CID 18777630) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (E)-3-amino-2-[2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-amino-2-[2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile
• PubChem CID: 18777630
• Molecular Formula: C21H24N4O3S2
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.13
• IUPAC Name: (E)-3-amino-2-[2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile
• SMILES: C/C(N)=C(/C#N)C(=O)CSc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCCC3
• InChI: InChI=1S/C21H24N4O3S2/c1-12(23)15(9-22)16(26)11-29-21-24-19-18(14-6-2-3-7-17(14)30-19)20(27)25(21)10-13-5-4-8-28-13/h13H,2-8,10-11,23H2,1H3/b15-12+
• InChIKey: KRAOCHZABLYTRH-NTCAYCPXSA-N
• XLogP: 2.93
• TPSA: 111.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile?

The IUPAC name of (E)-3-amino-2-[2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile (CID 18777630) is (E)-3-amino-2-[2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile.

What is the SMILES notation for (E)-3-amino-2-[2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile?

The canonical SMILES for (E)-3-amino-2-[2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile is C/C(N)=C(/C#N)C(=O)CSc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCCC3.

What is the InChIKey of (E)-3-amino-2-[2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile?

The InChIKey is KRAOCHZABLYTRH-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-12(23)15(9-22)16(26)11-29-21-24-19-18(14-6-2-3-7-17(14)30-19)20(27)25(21)10-13-5-4-8-28-13/h13H,2-8,10-11,23H2,1H3/b15-12+.

What are the key properties of (E)-3-amino-2-[2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile?

(E)-3-amino-2-[2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile has a molecular weight of 444.58 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-amino-2-[2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]but-2-enenitrile is sourced from PubChem (CID 18777630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).