(1-methyl-7-sulfanyloxy-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-phenylmethanone

C18H16N4O2S — CID 137293822

IUPAC(1-methyl-7-sulfanyloxy-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-phenylmethanone
SMILESCn1ncc2c1Nc1ccc(OS)cc1N(C(=O)c1ccccc1)C2
InChIInChI=1S/C18H16N4O2S/c1-21-17-13(10-19-21)11-22(18(23)12-5-3-2-4-6-12)16-9-14(24-25)7-8-15(16)20-17/h2-10,20,25H,11H2,1H3
InChIKeyBTIJSGUKIUHCQU-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.55
Rot. Bonds2

About (1-methyl-7-sulfanyloxy-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-phenylmethanone

(1-methyl-7-sulfanyloxy-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-phenylmethanone (PubChem CID 137293822) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is (1-methyl-7-sulfanyloxy-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-phenylmethanone.

Molecular Properties

Compound Name(1-methyl-7-sulfanyloxy-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-phenylmethanone
PubChem CID137293822
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name(1-methyl-7-sulfanyloxy-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-phenylmethanone
SMILESCn1ncc2c1Nc1ccc(OS)cc1N(C(=O)c1ccccc1)C2
InChIInChI=1S/C18H16N4O2S/c1-21-17-13(10-19-21)11-22(18(23)12-5-3-2-4-6-12)16-9-14(24-25)7-8-15(16)20-17/h2-10,20,25H,11H2,1H3
InChIKeyBTIJSGUKIUHCQU-UHFFFAOYSA-N
XLogP3.55
TPSA59.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-7-sulfanyloxy-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-phenylmethanone?
The IUPAC name of (1-methyl-7-sulfanyloxy-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-phenylmethanone (CID 137293822) is (1-methyl-7-sulfanyloxy-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-phenylmethanone.
What is the SMILES notation for (1-methyl-7-sulfanyloxy-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-phenylmethanone?
The canonical SMILES for (1-methyl-7-sulfanyloxy-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-phenylmethanone is Cn1ncc2c1Nc1ccc(OS)cc1N(C(=O)c1ccccc1)C2.
What is the InChIKey of (1-methyl-7-sulfanyloxy-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-phenylmethanone?
The InChIKey is BTIJSGUKIUHCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-21-17-13(10-19-21)11-22(18(23)12-5-3-2-4-6-12)16-9-14(24-25)7-8-15(16)20-17/h2-10,20,25H,11H2,1H3.
What are the key properties of (1-methyl-7-sulfanyloxy-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-phenylmethanone?
(1-methyl-7-sulfanyloxy-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-phenylmethanone has a molecular weight of 352.42 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-7-sulfanyloxy-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-phenylmethanone is sourced from PubChem (CID 137293822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).