2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid

C28H26N4O2S — CID 91965854

About 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid

2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 91965854) has the molecular formula C28H26N4O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 91965854
• Molecular Formula: C28H26N4O2S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.18
• IUPAC Name: 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: O=C(O)C(Cc1c[nH]c2ccccc12)Nc1nc(Cc2ccccc2)nc2sc3c(c12)CCCC3
• InChI: InChI=1S/C28H26N4O2S/c33-28(34)22(15-18-16-29-21-12-6-4-10-19(18)21)30-26-25-20-11-5-7-13-23(20)35-27(25)32-24(31-26)14-17-8-2-1-3-9-17/h1-4,6,8-10,12,16,22,29H,5,7,11,13-15H2,(H,33,34)(H,30,31,32)
• InChIKey: MKVWXMMRJVSFML-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 91965854) is 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)C(Cc1c[nH]c2ccccc12)Nc1nc(Cc2ccccc2)nc2sc3c(c12)CCCC3.

What is the InChIKey of 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is MKVWXMMRJVSFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S/c33-28(34)22(15-18-16-29-21-12-6-4-10-19(18)21)30-26-25-20-11-5-7-13-23(20)35-27(25)32-24(31-26)14-17-8-2-1-3-9-17/h1-4,6,8-10,12,16,22,29H,5,7,11,13-15H2,(H,33,34)(H,30,31,32).

What are the key properties of 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?

2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 482.61 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 91965854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).