6-amino-1,3-dimethyl-5-[2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

C25H25N5O4S2 — CID 2473313

About 6-amino-1,3-dimethyl-5-[2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

6-amino-1,3-dimethyl-5-[2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 2473313) has the molecular formula C25H25N5O4S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 6-amino-1,3-dimethyl-5-[2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-1,3-dimethyl-5-[2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
• PubChem CID: 2473313
• Molecular Formula: C25H25N5O4S2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.13
• IUPAC Name: 6-amino-1,3-dimethyl-5-[2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
• SMILES: Cc1ccccc1-n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C25H25N5O4S2/c1-13-8-4-6-10-15(13)30-23(33)18-14-9-5-7-11-17(14)36-21(18)27-24(30)35-12-16(31)19-20(26)28(2)25(34)29(3)22(19)32/h4,6,8,10H,5,7,9,11-12,26H2,1-3H3
• InChIKey: ZKKBDCXQUOQARJ-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 121.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-amino-1,3-dimethyl-5-[2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

The IUPAC name of 6-amino-1,3-dimethyl-5-[2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (CID 2473313) is 6-amino-1,3-dimethyl-5-[2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-1,3-dimethyl-5-[2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

The canonical SMILES for 6-amino-1,3-dimethyl-5-[2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is Cc1ccccc1-n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc3c(c2c1=O)CCCC3.

What is the InChIKey of 6-amino-1,3-dimethyl-5-[2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

The InChIKey is ZKKBDCXQUOQARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S2/c1-13-8-4-6-10-15(13)30-23(33)18-14-9-5-7-11-17(14)36-21(18)27-24(30)35-12-16(31)19-20(26)28(2)25(34)29(3)22(19)32/h4,6,8,10H,5,7,9,11-12,26H2,1-3H3.

What are the key properties of 6-amino-1,3-dimethyl-5-[2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

6-amino-1,3-dimethyl-5-[2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 523.64 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1,3-dimethyl-5-[2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 2473313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).