tert-butyl 7-chloro-6-[[4-[3-(dimethylamino)prop-2-enoyl]phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C27H33ClN2O3S — CID 66706905

About tert-butyl 7-chloro-6-[[4-[3-(dimethylamino)prop-2-enoyl]phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-chloro-6-[[4-[3-(dimethylamino)prop-2-enoyl]phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 66706905) has the molecular formula C27H33ClN2O3S and a molecular weight of 501.09 g/mol. Its IUPAC name is tert-butyl 7-chloro-6-[[4-[3-(dimethylamino)prop-2-enoyl]phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-chloro-6-[[4-[3-(dimethylamino)prop-2-enoyl]phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
• PubChem CID: 66706905
• Molecular Formula: C27H33ClN2O3S
• Molecular Weight: 501.09 g/mol
• Exact Mass: 500.19
• IUPAC Name: tert-butyl 7-chloro-6-[[4-[3-(dimethylamino)prop-2-enoyl]phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
• SMILES: CN(C)C=CC(=O)c1ccc(CSc2c(Cl)ccc3c2CCN(C(=O)OC(C)(C)C)CC3)cc1
• InChI: InChI=1S/C27H33ClN2O3S/c1-27(2,3)33-26(32)30-16-12-20-10-11-23(28)25(22(20)13-17-30)34-18-19-6-8-21(9-7-19)24(31)14-15-29(4)5/h6-11,14-15H,12-13,16-18H2,1-5H3
• InChIKey: IUCOPNAXMBXQJZ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.09
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-6-[[4-[3-(dimethylamino)prop-2-enoyl]phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?

The IUPAC name of tert-butyl 7-chloro-6-[[4-[3-(dimethylamino)prop-2-enoyl]phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 66706905) is tert-butyl 7-chloro-6-[[4-[3-(dimethylamino)prop-2-enoyl]phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

What is the SMILES notation for tert-butyl 7-chloro-6-[[4-[3-(dimethylamino)prop-2-enoyl]phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?

The canonical SMILES for tert-butyl 7-chloro-6-[[4-[3-(dimethylamino)prop-2-enoyl]phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CN(C)C=CC(=O)c1ccc(CSc2c(Cl)ccc3c2CCN(C(=O)OC(C)(C)C)CC3)cc1.

What is the InChIKey of tert-butyl 7-chloro-6-[[4-[3-(dimethylamino)prop-2-enoyl]phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?

The InChIKey is IUCOPNAXMBXQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O3S/c1-27(2,3)33-26(32)30-16-12-20-10-11-23(28)25(22(20)13-17-30)34-18-19-6-8-21(9-7-19)24(31)14-15-29(4)5/h6-11,14-15H,12-13,16-18H2,1-5H3.

What are the key properties of tert-butyl 7-chloro-6-[[4-[3-(dimethylamino)prop-2-enoyl]phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?

tert-butyl 7-chloro-6-[[4-[3-(dimethylamino)prop-2-enoyl]phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 501.09 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-chloro-6-[[4-[3-(dimethylamino)prop-2-enoyl]phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 66706905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).