(3S)-7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-2-[(E)-hept-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C29H31N3O5S — CID 10165520

About (3S)-7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-2-[(E)-hept-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-2-[(E)-hept-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10165520) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is (3S)-7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-2-[(E)-hept-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-2-[(E)-hept-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 10165520
• Molecular Formula: C29H31N3O5S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.20
• IUPAC Name: (3S)-7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-2-[(E)-hept-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: CCCC/C=C/C(=O)N1Cc2cc(OCCc3cnc(NC(=O)c4ccccc4)s3)ccc2C[C@H]1C(=O)O
• InChI: InChI=1S/C29H31N3O5S/c1-2-3-4-8-11-26(33)32-19-22-16-23(13-12-21(22)17-25(32)28(35)36)37-15-14-24-18-30-29(38-24)31-27(34)20-9-6-5-7-10-20/h5-13,16,18,25H,2-4,14-15,17,19H2,1H3,(H,35,36)(H,30,31,34)/b11-8+/t25-/m0/s1
• InChIKey: GCILHUBFCXVCAK-HGJFNOKFSA-N
• XLogP: 5.10
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-2-[(E)-hept-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-2-[(E)-hept-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10165520) is (3S)-7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-2-[(E)-hept-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-2-[(E)-hept-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-2-[(E)-hept-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCCC/C=C/C(=O)N1Cc2cc(OCCc3cnc(NC(=O)c4ccccc4)s3)ccc2C[C@H]1C(=O)O.

What is the InChIKey of (3S)-7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-2-[(E)-hept-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is GCILHUBFCXVCAK-HGJFNOKFSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-2-3-4-8-11-26(33)32-19-22-16-23(13-12-21(22)17-25(32)28(35)36)37-15-14-24-18-30-29(38-24)31-27(34)20-9-6-5-7-10-20/h5-13,16,18,25H,2-4,14-15,17,19H2,1H3,(H,35,36)(H,30,31,34)/b11-8+/t25-/m0/s1.

What are the key properties of (3S)-7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-2-[(E)-hept-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-2-[(E)-hept-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 533.65 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-2-[(E)-hept-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10165520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).