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

C14H17N3S — CID 97468878

IUPAC1-methyl-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCN1CCN(Cc2ccsc2)Cc2cccnc21
InChIInChI=1S/C14H17N3S/c1-16-6-7-17(9-12-4-8-18-11-12)10-13-3-2-5-15-14(13)16/h2-5,8,11H,6-7,9-10H2,1H3
InChIKeyQBQPRPZPFKWTDO-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.60
Rot. Bonds2

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

1-methyl-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (PubChem CID 97468878) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 1-methyl-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.

Molecular Properties

Compound Name1-methyl-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
PubChem CID97468878
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name1-methyl-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCN1CCN(Cc2ccsc2)Cc2cccnc21
InChIInChI=1S/C14H17N3S/c1-16-6-7-17(9-12-4-8-18-11-12)10-13-3-2-5-15-14(13)16/h2-5,8,11H,6-7,9-10H2,1H3
InChIKeyQBQPRPZPFKWTDO-UHFFFAOYSA-N
XLogP2.60
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The IUPAC name of 1-methyl-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (CID 97468878) is 1-methyl-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.
What is the SMILES notation for 1-methyl-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The canonical SMILES for 1-methyl-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is CN1CCN(Cc2ccsc2)Cc2cccnc21.
What is the InChIKey of 1-methyl-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The InChIKey is QBQPRPZPFKWTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-16-6-7-17(9-12-4-8-18-11-12)10-13-3-2-5-15-14(13)16/h2-5,8,11H,6-7,9-10H2,1H3.
What are the key properties of 1-methyl-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
1-methyl-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine has a molecular weight of 259.38 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is sourced from PubChem (CID 97468878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).