tert-butyl 2-[(3S)-1-ethanimidoyl-5-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate

C26H33N5O3S — CID 177093009

About tert-butyl 2-[(3S)-1-ethanimidoyl-5-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate

tert-butyl 2-[(3S)-1-ethanimidoyl-5-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate (PubChem CID 177093009) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-1-ethanimidoyl-5-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3S)-1-ethanimidoyl-5-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate
• PubChem CID: 177093009
• Molecular Formula: C26H33N5O3S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.23
• IUPAC Name: tert-butyl 2-[(3S)-1-ethanimidoyl-5-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate
• SMILES: [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)OC(C)(C)C)N=C(c2ccc(/C=C/CNO)cc2)c2c1sc(C)c2C
• InChI: InChI=1S/C26H33N5O3S/c1-15-16(2)35-25-22(15)23(19-11-9-18(10-12-19)8-7-13-29-33)30-20(24(28)31(25)17(3)27)14-21(32)34-26(4,5)6/h7-12,20,27-29,33H,13-14H2,1-6H3/b8-7+,27-17+,28-24+/t20-/m0/s1
• InChIKey: LQAUMSZRGWOBRQ-IJSKGDAOSA-N
• XLogP: 5.09
• TPSA: 121.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-1-ethanimidoyl-5-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[(3S)-1-ethanimidoyl-5-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate (CID 177093009) is tert-butyl 2-[(3S)-1-ethanimidoyl-5-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(3S)-1-ethanimidoyl-5-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[(3S)-1-ethanimidoyl-5-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate is [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)OC(C)(C)C)N=C(c2ccc(/C=C/CNO)cc2)c2c1sc(C)c2C.

What is the InChIKey of tert-butyl 2-[(3S)-1-ethanimidoyl-5-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate?

The InChIKey is LQAUMSZRGWOBRQ-IJSKGDAOSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-15-16(2)35-25-22(15)23(19-11-9-18(10-12-19)8-7-13-29-33)30-20(24(28)31(25)17(3)27)14-21(32)34-26(4,5)6/h7-12,20,27-29,33H,13-14H2,1-6H3/b8-7+,27-17+,28-24+/t20-/m0/s1.

What are the key properties of tert-butyl 2-[(3S)-1-ethanimidoyl-5-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate?

tert-butyl 2-[(3S)-1-ethanimidoyl-5-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate has a molecular weight of 495.65 g/mol, XLogP of 5.09, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3S)-1-ethanimidoyl-5-[4-[(E)-3-(hydroxyamino)prop-1-enyl]phenyl]-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate is sourced from PubChem (CID 177093009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).