2-[4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid

C27H28ClN3O3S — CID 18378972

About 2-[4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid

2-[4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid (PubChem CID 18378972) has the molecular formula C27H28ClN3O3S and a molecular weight of 510.06 g/mol. Its IUPAC name is 2-[4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid
• PubChem CID: 18378972
• Molecular Formula: C27H28ClN3O3S
• Molecular Weight: 510.06 g/mol
• Exact Mass: 509.15
• IUPAC Name: 2-[4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid
• SMILES: CCOc1ccc(CNc2nc(C3CCC(CC(=O)O)CC3)nc3sc4ccccc4c23)cc1Cl
• InChI: InChI=1S/C27H28ClN3O3S/c1-2-34-21-12-9-17(13-20(21)28)15-29-26-24-19-5-3-4-6-22(19)35-27(24)31-25(30-26)18-10-7-16(8-11-18)14-23(32)33/h3-6,9,12-13,16,18H,2,7-8,10-11,14-15H2,1H3,(H,32,33)(H,29,30,31)
• InChIKey: BRPJAMDMBWVSLJ-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.06
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid (CID 18378972) is 2-[4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid is CCOc1ccc(CNc2nc(C3CCC(CC(=O)O)CC3)nc3sc4ccccc4c23)cc1Cl.

What is the InChIKey of 2-[4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid?

The InChIKey is BRPJAMDMBWVSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3S/c1-2-34-21-12-9-17(13-20(21)28)15-29-26-24-19-5-3-4-6-22(19)35-27(24)31-25(30-26)18-10-7-16(8-11-18)14-23(32)33/h3-6,9,12-13,16,18H,2,7-8,10-11,14-15H2,1H3,(H,32,33)(H,29,30,31).

What are the key properties of 2-[4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid?

2-[4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid has a molecular weight of 510.06 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 18378972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).