7-chloro-6-nitro-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one

C13H8ClN3O3S — CID 135624475

IUPAC7-chloro-6-nitro-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2c(sc(Cl)c2[N+](=O)[O-])N1
InChIInChI=1S/C13H8ClN3O3S/c14-12-11(17(19)20)9-10(7-4-2-1-3-5-7)15-6-8(18)16-13(9)21-12/h1-5H,6H2,(H,16,18)
InChIKeyDXMDSHLTBVNSCQ-UHFFFAOYSA-N
MW321.75 g/mol
LogP3.10
Rot. Bonds2

About 7-chloro-6-nitro-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one

7-chloro-6-nitro-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one (PubChem CID 135624475) has the molecular formula C13H8ClN3O3S and a molecular weight of 321.75 g/mol. Its IUPAC name is 7-chloro-6-nitro-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name7-chloro-6-nitro-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
PubChem CID135624475
Molecular FormulaC13H8ClN3O3S
Molecular Weight321.75 g/mol
Exact Mass321.00
IUPAC Name7-chloro-6-nitro-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2c(sc(Cl)c2[N+](=O)[O-])N1
InChIInChI=1S/C13H8ClN3O3S/c14-12-11(17(19)20)9-10(7-4-2-1-3-5-7)15-6-8(18)16-13(9)21-12/h1-5H,6H2,(H,16,18)
InChIKeyDXMDSHLTBVNSCQ-UHFFFAOYSA-N
XLogP3.10
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.75
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-nitro-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 7-chloro-6-nitro-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one (CID 135624475) is 7-chloro-6-nitro-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 7-chloro-6-nitro-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 7-chloro-6-nitro-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one is O=C1CN=C(c2ccccc2)c2c(sc(Cl)c2[N+](=O)[O-])N1.
What is the InChIKey of 7-chloro-6-nitro-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is DXMDSHLTBVNSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O3S/c14-12-11(17(19)20)9-10(7-4-2-1-3-5-7)15-6-8(18)16-13(9)21-12/h1-5H,6H2,(H,16,18).
What are the key properties of 7-chloro-6-nitro-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
7-chloro-6-nitro-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 321.75 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-nitro-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 135624475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).