tert-butyl 2-[(3S)-2-amino-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate

C23H29ClN4O2S — CID 146479056

About tert-butyl 2-[(3S)-2-amino-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate

tert-butyl 2-[(3S)-2-amino-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate (PubChem CID 146479056) has the molecular formula C23H29ClN4O2S and a molecular weight of 461.03 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-2-amino-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3S)-2-amino-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate
• PubChem CID: 146479056
• Molecular Formula: C23H29ClN4O2S
• Molecular Weight: 461.03 g/mol
• Exact Mass: 460.17
• IUPAC Name: tert-butyl 2-[(3S)-2-amino-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate
• SMILES: [H]/N=C(\C)N1c2sc(C)c(C)c2C(c2ccc(Cl)cc2)=N[C@@H](CC(=O)OC(C)(C)C)C1N
• InChI: InChI=1S/C23H29ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)27-17(21(26)28(22)14(3)25)11-18(29)30-23(4,5)6/h7-10,17,21,25H,11,26H2,1-6H3/b25-14+/t17-,21?/m0/s1
• InChIKey: FGOJZLOAJTVMBO-WTBFEEFLSA-N
• XLogP: 5.06
• TPSA: 91.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.03
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-2-amino-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[(3S)-2-amino-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate (CID 146479056) is tert-butyl 2-[(3S)-2-amino-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(3S)-2-amino-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[(3S)-2-amino-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate is [H]/N=C(\C)N1c2sc(C)c(C)c2C(c2ccc(Cl)cc2)=N[C@@H](CC(=O)OC(C)(C)C)C1N.

What is the InChIKey of tert-butyl 2-[(3S)-2-amino-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate?

The InChIKey is FGOJZLOAJTVMBO-WTBFEEFLSA-N. The full InChI is InChI=1S/C23H29ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)27-17(21(26)28(22)14(3)25)11-18(29)30-23(4,5)6/h7-10,17,21,25H,11,26H2,1-6H3/b25-14+/t17-,21?/m0/s1.

What are the key properties of tert-butyl 2-[(3S)-2-amino-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate?

tert-butyl 2-[(3S)-2-amino-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate has a molecular weight of 461.03 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3S)-2-amino-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate is sourced from PubChem (CID 146479056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).