1-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

C13H15N3O2S2 — CID 97468890

IUPAC1-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCN1CCN(S(=O)(=O)c2cccs2)Cc2cccnc21
InChIInChI=1S/C13H15N3O2S2/c1-15-7-8-16(10-11-4-2-6-14-13(11)15)20(17,18)12-5-3-9-19-12/h2-6,9H,7-8,10H2,1H3
InChIKeyJZZRNSGGUPIJCL-UHFFFAOYSA-N
MW309.42 g/mol
LogP1.78
Rot. Bonds2

About 1-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

1-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (PubChem CID 97468890) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 1-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.

Molecular Properties

Compound Name1-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
PubChem CID97468890
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name1-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCN1CCN(S(=O)(=O)c2cccs2)Cc2cccnc21
InChIInChI=1S/C13H15N3O2S2/c1-15-7-8-16(10-11-4-2-6-14-13(11)15)20(17,18)12-5-3-9-19-12/h2-6,9H,7-8,10H2,1H3
InChIKeyJZZRNSGGUPIJCL-UHFFFAOYSA-N
XLogP1.78
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The IUPAC name of 1-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (CID 97468890) is 1-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.
What is the SMILES notation for 1-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The canonical SMILES for 1-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is CN1CCN(S(=O)(=O)c2cccs2)Cc2cccnc21.
What is the InChIKey of 1-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The InChIKey is JZZRNSGGUPIJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-15-7-8-16(10-11-4-2-6-14-13(11)15)20(17,18)12-5-3-9-19-12/h2-6,9H,7-8,10H2,1H3.
What are the key properties of 1-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
1-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine has a molecular weight of 309.42 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is sourced from PubChem (CID 97468890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).