5-methoxy-6-[[4-[[(2E,4E)-4-methylsulfanylhexa-2,4-dien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbaldehyde

C23H25N5O2S2 — CID 142284854

About 5-methoxy-6-[[4-[[(2E,4E)-4-methylsulfanylhexa-2,4-dien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbaldehyde

5-methoxy-6-[[4-[[(2E,4E)-4-methylsulfanylhexa-2,4-dien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbaldehyde (PubChem CID 142284854) has the molecular formula C23H25N5O2S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 5-methoxy-6-[[4-[[(2E,4E)-4-methylsulfanylhexa-2,4-dien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbaldehyde.

Molecular Properties

• Compound Name: 5-methoxy-6-[[4-[[(2E,4E)-4-methylsulfanylhexa-2,4-dien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbaldehyde
• PubChem CID: 142284854
• Molecular Formula: C23H25N5O2S2
• Molecular Weight: 467.62 g/mol
• Exact Mass: 467.14
• IUPAC Name: 5-methoxy-6-[[4-[[(2E,4E)-4-methylsulfanylhexa-2,4-dien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbaldehyde
• SMILES: C/C=C(Nc1nc(Nc2cc3c(cc2OC)CCN3C=O)nc2ccsc12)\C(=C/C)SC
• InChI: InChI=1S/C23H25N5O2S2/c1-5-15(20(6-2)31-4)24-22-21-16(8-10-32-21)25-23(27-22)26-17-12-18-14(11-19(17)30-3)7-9-28(18)13-29/h5-6,8,10-13H,7,9H2,1-4H3,(H2,24,25,26,27)/b15-5+,20-6+
• InChIKey: VNGCSOFLLXJTMT-ACIAIVKUSA-N
• XLogP: 5.54
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.62
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-[[4-[[(2E,4E)-4-methylsulfanylhexa-2,4-dien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbaldehyde?

The IUPAC name of 5-methoxy-6-[[4-[[(2E,4E)-4-methylsulfanylhexa-2,4-dien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbaldehyde (CID 142284854) is 5-methoxy-6-[[4-[[(2E,4E)-4-methylsulfanylhexa-2,4-dien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbaldehyde.

What is the SMILES notation for 5-methoxy-6-[[4-[[(2E,4E)-4-methylsulfanylhexa-2,4-dien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbaldehyde?

The canonical SMILES for 5-methoxy-6-[[4-[[(2E,4E)-4-methylsulfanylhexa-2,4-dien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbaldehyde is C/C=C(Nc1nc(Nc2cc3c(cc2OC)CCN3C=O)nc2ccsc12)\C(=C/C)SC.

What is the InChIKey of 5-methoxy-6-[[4-[[(2E,4E)-4-methylsulfanylhexa-2,4-dien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbaldehyde?

The InChIKey is VNGCSOFLLXJTMT-ACIAIVKUSA-N. The full InChI is InChI=1S/C23H25N5O2S2/c1-5-15(20(6-2)31-4)24-22-21-16(8-10-32-21)25-23(27-22)26-17-12-18-14(11-19(17)30-3)7-9-28(18)13-29/h5-6,8,10-13H,7,9H2,1-4H3,(H2,24,25,26,27)/b15-5+,20-6+.

What are the key properties of 5-methoxy-6-[[4-[[(2E,4E)-4-methylsulfanylhexa-2,4-dien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbaldehyde?

5-methoxy-6-[[4-[[(2E,4E)-4-methylsulfanylhexa-2,4-dien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbaldehyde has a molecular weight of 467.62 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-6-[[4-[[(2E,4E)-4-methylsulfanylhexa-2,4-dien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbaldehyde is sourced from PubChem (CID 142284854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).