tert-butyl 2-[(3S)-5-(4-chlorophenyl)-7-iodo-6-methyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate

C20H20ClIN2O3S — CID 155606079

About tert-butyl 2-[(3S)-5-(4-chlorophenyl)-7-iodo-6-methyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate

tert-butyl 2-[(3S)-5-(4-chlorophenyl)-7-iodo-6-methyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate (PubChem CID 155606079) has the molecular formula C20H20ClIN2O3S and a molecular weight of 530.82 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-5-(4-chlorophenyl)-7-iodo-6-methyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3S)-5-(4-chlorophenyl)-7-iodo-6-methyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate
• PubChem CID: 155606079
• Molecular Formula: C20H20ClIN2O3S
• Molecular Weight: 530.82 g/mol
• Exact Mass: 529.99
• IUPAC Name: tert-butyl 2-[(3S)-5-(4-chlorophenyl)-7-iodo-6-methyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate
• SMILES: Cc1c(I)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)C(=O)N2
• InChI: InChI=1S/C20H20ClIN2O3S/c1-10-15-16(11-5-7-12(21)8-6-11)23-13(9-14(25)27-20(2,3)4)18(26)24-19(15)28-17(10)22/h5-8,13H,9H2,1-4H3,(H,24,26)/t13-/m0/s1
• InChIKey: QFYCYPHVFPKPKY-ZDUSSCGKSA-N
• XLogP: 5.20
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.82
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[(3S)-5-(4-chlorophenyl)-7-iodo-6-methyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate (CID 155606079) is tert-butyl 2-[(3S)-5-(4-chlorophenyl)-7-iodo-6-methyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate.

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

The canonical SMILES for tert-butyl 2-[(3S)-5-(4-chlorophenyl)-7-iodo-6-methyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate is Cc1c(I)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)C(=O)N2.

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

The InChIKey is QFYCYPHVFPKPKY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20ClIN2O3S/c1-10-15-16(11-5-7-12(21)8-6-11)23-13(9-14(25)27-20(2,3)4)18(26)24-19(15)28-17(10)22/h5-8,13H,9H2,1-4H3,(H,24,26)/t13-/m0/s1.

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

tert-butyl 2-[(3S)-5-(4-chlorophenyl)-7-iodo-6-methyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate has a molecular weight of 530.82 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3S)-5-(4-chlorophenyl)-7-iodo-6-methyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate is sourced from PubChem (CID 155606079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).