2-aminoethanol;4-[4-[(3-chloro-4-methoxyanilino)methyl]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid

C27H31ClN4O4S — CID 10165864

About 2-aminoethanol;4-[4-[(3-chloro-4-methoxyanilino)methyl]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid

2-aminoethanol;4-[4-[(3-chloro-4-methoxyanilino)methyl]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 10165864) has the molecular formula C27H31ClN4O4S and a molecular weight of 543.09 g/mol. Its IUPAC name is 2-aminoethanol;4-[4-[(3-chloro-4-methoxyanilino)methyl]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-aminoethanol;4-[4-[(3-chloro-4-methoxyanilino)methyl]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 10165864
• Molecular Formula: C27H31ClN4O4S
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.18
• IUPAC Name: 2-aminoethanol;4-[4-[(3-chloro-4-methoxyanilino)methyl]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
• SMILES: COc1ccc(NCc2nc(C3CCC(C(=O)O)CC3)nc3sc4ccccc4c23)cc1Cl.NCCO
• InChI: InChI=1S/C25H24ClN3O3S.C2H7NO/c1-32-20-11-10-16(12-18(20)26)27-13-19-22-17-4-2-3-5-21(17)33-24(22)29-23(28-19)14-6-8-15(9-7-14)25(30)31;3-1-2-4/h2-5,10-12,14-15,27H,6-9,13H2,1H3,(H,30,31);4H,1-3H2
• InChIKey: XDZKYGMNIRJUPE-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 130.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;4-[4-[(3-chloro-4-methoxyanilino)methyl]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 2-aminoethanol;4-[4-[(3-chloro-4-methoxyanilino)methyl]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid (CID 10165864) is 2-aminoethanol;4-[4-[(3-chloro-4-methoxyanilino)methyl]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 2-aminoethanol;4-[4-[(3-chloro-4-methoxyanilino)methyl]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 2-aminoethanol;4-[4-[(3-chloro-4-methoxyanilino)methyl]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid is COc1ccc(NCc2nc(C3CCC(C(=O)O)CC3)nc3sc4ccccc4c23)cc1Cl.NCCO.

What is the InChIKey of 2-aminoethanol;4-[4-[(3-chloro-4-methoxyanilino)methyl]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is XDZKYGMNIRJUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S.C2H7NO/c1-32-20-11-10-16(12-18(20)26)27-13-19-22-17-4-2-3-5-21(17)33-24(22)29-23(28-19)14-6-8-15(9-7-14)25(30)31;3-1-2-4/h2-5,10-12,14-15,27H,6-9,13H2,1H3,(H,30,31);4H,1-3H2.

What are the key properties of 2-aminoethanol;4-[4-[(3-chloro-4-methoxyanilino)methyl]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?

2-aminoethanol;4-[4-[(3-chloro-4-methoxyanilino)methyl]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 543.09 g/mol, XLogP of 5.41, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethanol;4-[4-[(3-chloro-4-methoxyanilino)methyl]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 10165864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).