(E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid

C31H32N2O3S — CID 118367852

About (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid

(E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid (PubChem CID 118367852) has the molecular formula C31H32N2O3S and a molecular weight of 513.68 g/mol. Its IUPAC name is (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 118367852
• Molecular Formula: C31H32N2O3S
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.22
• IUPAC Name: (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid
• SMILES: [2H]C(c1ccc(-c2ccc3c(c2)SCCN3)cc1)N(C(=O)C1CCCCC1)c1cccc(/C=C/C(=O)O)c1
• InChI: InChI=1S/C31H32N2O3S/c34-30(35)16-11-22-5-4-8-27(19-22)33(31(36)25-6-2-1-3-7-25)21-23-9-12-24(13-10-23)26-14-15-28-29(20-26)37-18-17-32-28/h4-5,8-16,19-20,25,32H,1-3,6-7,17-18,21H2,(H,34,35)/b16-11+/i21D
• InChIKey: LMJWVBYCJAYIAY-STTMTRHISA-N
• XLogP: 7.08
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid (CID 118367852) is (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid is [2H]C(c1ccc(-c2ccc3c(c2)SCCN3)cc1)N(C(=O)C1CCCCC1)c1cccc(/C=C/C(=O)O)c1.

What is the InChIKey of (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is LMJWVBYCJAYIAY-STTMTRHISA-N. The full InChI is InChI=1S/C31H32N2O3S/c34-30(35)16-11-22-5-4-8-27(19-22)33(31(36)25-6-2-1-3-7-25)21-23-9-12-24(13-10-23)26-14-15-28-29(20-26)37-18-17-32-28/h4-5,8-16,19-20,25,32H,1-3,6-7,17-18,21H2,(H,34,35)/b16-11+/i21D.

What are the key properties of (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid?

(E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 513.68 g/mol, XLogP of 7.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-(3,4-dihydro-2H-1,4-benzothiazin-7-yl)phenyl]methyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118367852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).