7-ethynyl-1-methyl-5-phenyl-3H-thieno[3,2-e][1,4]diazepin-2-one

C16H12N2OS — CID 89276168

IUPAC7-ethynyl-1-methyl-5-phenyl-3H-thieno[3,2-e][1,4]diazepin-2-one
SMILESC#Cc1cc2c(s1)C(c1ccccc1)=NCC(=O)N2C
InChIInChI=1S/C16H12N2OS/c1-3-12-9-13-16(20-12)15(11-7-5-4-6-8-11)17-10-14(19)18(13)2/h1,4-9H,10H2,2H3
InChIKeyFSAOSPRKZKUNIF-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.54
Rot. Bonds1

About 7-ethynyl-1-methyl-5-phenyl-3H-thieno[3,2-e][1,4]diazepin-2-one

7-ethynyl-1-methyl-5-phenyl-3H-thieno[3,2-e][1,4]diazepin-2-one (PubChem CID 89276168) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is 7-ethynyl-1-methyl-5-phenyl-3H-thieno[3,2-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name7-ethynyl-1-methyl-5-phenyl-3H-thieno[3,2-e][1,4]diazepin-2-one
PubChem CID89276168
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name7-ethynyl-1-methyl-5-phenyl-3H-thieno[3,2-e][1,4]diazepin-2-one
SMILESC#Cc1cc2c(s1)C(c1ccccc1)=NCC(=O)N2C
InChIInChI=1S/C16H12N2OS/c1-3-12-9-13-16(20-12)15(11-7-5-4-6-8-11)17-10-14(19)18(13)2/h1,4-9H,10H2,2H3
InChIKeyFSAOSPRKZKUNIF-UHFFFAOYSA-N
XLogP2.54
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-Fluoro-1-methyl-5-thiophen-2-yl-1,3-dihydro-benzo[e][1,4]diazepin-2-one
CID 10265353
(E)-1-Methyl-5-phenyl-3-thiophen-3-ylmethylene-1,3-dihydro-benzo[e][1,4]diazepin-2-one
CID 15167794
(Z)-1-Methyl-5-phenyl-3-thiophen-3-ylmethylene-1,3-dihydro-benzo[e][1,4]diazepin-2-one
CID 15167795
US10398706, Example 4
CID 135214525
2H-Thieno(2,3-e)(1,4)diazepin-2-one, 1,3-dihydro-7-ethyl-5-(o-fluorophenyl)-1-methyl-, hydrochloride
CID 3039351
6,7-dimethyl-5-phenyl-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 862723
7-ethyl-5-(2-methylphenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 862732
5-Phenyl-1H-thieno[3,2-e]1,4-diazepin-2(3H)-on
CID 12439013
5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 12202423
1-methyl-5-phenyl-3H-thieno[3,2-e][1,4]diazepin-2-one
CID 155815964
1-methyl-5-thiophen-2-yl-3H-1,4-benzodiazepin-2-one
CID 67561308
7-ethyl-5-(2-fluorophenyl)-1-methyl-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 3039352

Frequently Asked Questions

What is the IUPAC name of 7-ethynyl-1-methyl-5-phenyl-3H-thieno[3,2-e][1,4]diazepin-2-one?
The IUPAC name of 7-ethynyl-1-methyl-5-phenyl-3H-thieno[3,2-e][1,4]diazepin-2-one (CID 89276168) is 7-ethynyl-1-methyl-5-phenyl-3H-thieno[3,2-e][1,4]diazepin-2-one.
What is the SMILES notation for 7-ethynyl-1-methyl-5-phenyl-3H-thieno[3,2-e][1,4]diazepin-2-one?
The canonical SMILES for 7-ethynyl-1-methyl-5-phenyl-3H-thieno[3,2-e][1,4]diazepin-2-one is C#Cc1cc2c(s1)C(c1ccccc1)=NCC(=O)N2C.
What is the InChIKey of 7-ethynyl-1-methyl-5-phenyl-3H-thieno[3,2-e][1,4]diazepin-2-one?
The InChIKey is FSAOSPRKZKUNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS/c1-3-12-9-13-16(20-12)15(11-7-5-4-6-8-11)17-10-14(19)18(13)2/h1,4-9H,10H2,2H3.
What are the key properties of 7-ethynyl-1-methyl-5-phenyl-3H-thieno[3,2-e][1,4]diazepin-2-one?
7-ethynyl-1-methyl-5-phenyl-3H-thieno[3,2-e][1,4]diazepin-2-one has a molecular weight of 280.35 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynyl-1-methyl-5-phenyl-3H-thieno[3,2-e][1,4]diazepin-2-one is sourced from PubChem (CID 89276168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).