(3-methyloxetan-3-yl)methyl 2-[(3S)-5-[4-(3-aminoprop-1-ynyl)phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate

C27H31N5O3S — CID 177093022

About (3-methyloxetan-3-yl)methyl 2-[(3S)-5-[4-(3-aminoprop-1-ynyl)phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate

(3-methyloxetan-3-yl)methyl 2-[(3S)-5-[4-(3-aminoprop-1-ynyl)phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate (PubChem CID 177093022) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)methyl 2-[(3S)-5-[4-(3-aminoprop-1-ynyl)phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate.

Molecular Properties

• Compound Name: (3-methyloxetan-3-yl)methyl 2-[(3S)-5-[4-(3-aminoprop-1-ynyl)phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate
• PubChem CID: 177093022
• Molecular Formula: C27H31N5O3S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.21
• IUPAC Name: (3-methyloxetan-3-yl)methyl 2-[(3S)-5-[4-(3-aminoprop-1-ynyl)phenyl]-1-ethanimidoyl-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)OCC2(C)COC2)N=C(c2ccc(C#CCN)cc2)c2c1sc(C)c2C
• InChI: InChI=1S/C27H31N5O3S/c1-16-17(2)36-26-23(16)24(20-9-7-19(8-10-20)6-5-11-28)31-21(25(30)32(26)18(3)29)12-22(33)35-15-27(4)13-34-14-27/h7-10,21,29-30H,11-15,28H2,1-4H3/b29-18+,30-25+/t21-/m0/s1
• InChIKey: OWXCZBUKHFZPCP-CSFAWUSKSA-N
• XLogP: 3.65
• TPSA: 124.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)methyl 2-[(3S)-5-[4-(3-aminoprop-1-ynyl)phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate?

The IUPAC name of (3-methyloxetan-3-yl)methyl 2-[(3S)-5-[4-(3-aminoprop-1-ynyl)phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate (CID 177093022) is (3-methyloxetan-3-yl)methyl 2-[(3S)-5-[4-(3-aminoprop-1-ynyl)phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate.

What is the SMILES notation for (3-methyloxetan-3-yl)methyl 2-[(3S)-5-[4-(3-aminoprop-1-ynyl)phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate?

The canonical SMILES for (3-methyloxetan-3-yl)methyl 2-[(3S)-5-[4-(3-aminoprop-1-ynyl)phenyl]-1-ethanimidoyl-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)OCC2(C)COC2)N=C(c2ccc(C#CCN)cc2)c2c1sc(C)c2C.

What is the InChIKey of (3-methyloxetan-3-yl)methyl 2-[(3S)-5-[4-(3-aminoprop-1-ynyl)phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate?

The InChIKey is OWXCZBUKHFZPCP-CSFAWUSKSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-16-17(2)36-26-23(16)24(20-9-7-19(8-10-20)6-5-11-28)31-21(25(30)32(26)18(3)29)12-22(33)35-15-27(4)13-34-14-27/h7-10,21,29-30H,11-15,28H2,1-4H3/b29-18+,30-25+/t21-/m0/s1.

What are the key properties of (3-methyloxetan-3-yl)methyl 2-[(3S)-5-[4-(3-aminoprop-1-ynyl)phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate?

(3-methyloxetan-3-yl)methyl 2-[(3S)-5-[4-(3-aminoprop-1-ynyl)phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate has a molecular weight of 505.64 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyloxetan-3-yl)methyl 2-[(3S)-5-[4-(3-aminoprop-1-ynyl)phenyl]-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate is sourced from PubChem (CID 177093022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).