2-[2-[4-[(2,4-dichlorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid

C21H21Cl2N3O3S — CID 23497410

About 2-[2-[4-[(2,4-dichlorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid

2-[2-[4-[(2,4-dichlorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid (PubChem CID 23497410) has the molecular formula C21H21Cl2N3O3S and a molecular weight of 466.39 g/mol. Its IUPAC name is 2-[2-[4-[(2,4-dichlorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[(2,4-dichlorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid
• PubChem CID: 23497410
• Molecular Formula: C21H21Cl2N3O3S
• Molecular Weight: 466.39 g/mol
• Exact Mass: 465.07
• IUPAC Name: 2-[2-[4-[(2,4-dichlorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid
• SMILES: O=C(O)COCCc1nc(NCc2ccc(Cl)cc2Cl)c2c3c(sc2n1)CCCC3
• InChI: InChI=1S/C21H21Cl2N3O3S/c22-13-6-5-12(15(23)9-13)10-24-20-19-14-3-1-2-4-16(14)30-21(19)26-17(25-20)7-8-29-11-18(27)28/h5-6,9H,1-4,7-8,10-11H2,(H,27,28)(H,24,25,26)
• InChIKey: ZVEKERRHSJWECS-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.39
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2,4-dichlorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid?

The IUPAC name of 2-[2-[4-[(2,4-dichlorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid (CID 23497410) is 2-[2-[4-[(2,4-dichlorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[4-[(2,4-dichlorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[4-[(2,4-dichlorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid is O=C(O)COCCc1nc(NCc2ccc(Cl)cc2Cl)c2c3c(sc2n1)CCCC3.

What is the InChIKey of 2-[2-[4-[(2,4-dichlorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid?

The InChIKey is ZVEKERRHSJWECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3S/c22-13-6-5-12(15(23)9-13)10-24-20-19-14-3-1-2-4-16(14)30-21(19)26-17(25-20)7-8-29-11-18(27)28/h5-6,9H,1-4,7-8,10-11H2,(H,27,28)(H,24,25,26).

What are the key properties of 2-[2-[4-[(2,4-dichlorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid?

2-[2-[4-[(2,4-dichlorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid has a molecular weight of 466.39 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(2,4-dichlorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethoxy]acetic acid is sourced from PubChem (CID 23497410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).