1-[[6-[(4-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione

C24H22N4O3S2 — CID 118464656

About 1-[[6-[(4-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione

1-[[6-[(4-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione (PubChem CID 118464656) has the molecular formula C24H22N4O3S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 1-[[6-[(4-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[[6-[(4-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
• PubChem CID: 118464656
• Molecular Formula: C24H22N4O3S2
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.11
• IUPAC Name: 1-[[6-[(4-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
• SMILES: COC1=CC=C(Cc2sc3nc(-c4cccs4)nc(NN4C(=O)C=C(C)C4=O)c3c2C)CC1
• InChI: InChI=1S/C24H22N4O3S2/c1-13-11-19(29)28(24(13)30)27-22-20-14(2)18(12-15-6-8-16(31-3)9-7-15)33-23(20)26-21(25-22)17-5-4-10-32-17/h4-6,8,10-11H,7,9,12H2,1-3H3,(H,25,26,27)
• InChIKey: SNKRULFKGBAANG-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(4-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?

The IUPAC name of 1-[[6-[(4-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione (CID 118464656) is 1-[[6-[(4-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione.

What is the SMILES notation for 1-[[6-[(4-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?

The canonical SMILES for 1-[[6-[(4-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione is COC1=CC=C(Cc2sc3nc(-c4cccs4)nc(NN4C(=O)C=C(C)C4=O)c3c2C)CC1.

What is the InChIKey of 1-[[6-[(4-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?

The InChIKey is SNKRULFKGBAANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S2/c1-13-11-19(29)28(24(13)30)27-22-20-14(2)18(12-15-6-8-16(31-3)9-7-15)33-23(20)26-21(25-22)17-5-4-10-32-17/h4-6,8,10-11H,7,9,12H2,1-3H3,(H,25,26,27).

What are the key properties of 1-[[6-[(4-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?

1-[[6-[(4-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione has a molecular weight of 478.60 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[(4-methoxycyclohexa-1,3-dien-1-yl)methyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 118464656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).