4-(4-aminobutyl)-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one

C12H18N2OS2 — CID 54517654

IUPAC4-(4-aminobutyl)-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESCc1cc2c(s1)SCCN(CCCCN)C2=O
InChIInChI=1S/C12H18N2OS2/c1-9-8-10-11(15)14(5-3-2-4-13)6-7-16-12(10)17-9/h8H,2-7,13H2,1H3
InChIKeyYNNLKILJLWUUAG-UHFFFAOYSA-N
MW270.42 g/mol
LogP2.34
Rot. Bonds4

About 4-(4-aminobutyl)-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one

4-(4-aminobutyl)-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (PubChem CID 54517654) has the molecular formula C12H18N2OS2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 4-(4-aminobutyl)-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name4-(4-aminobutyl)-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
PubChem CID54517654
Molecular FormulaC12H18N2OS2
Molecular Weight270.42 g/mol
Exact Mass270.09
IUPAC Name4-(4-aminobutyl)-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
SMILESCc1cc2c(s1)SCCN(CCCCN)C2=O
InChIInChI=1S/C12H18N2OS2/c1-9-8-10-11(15)14(5-3-2-4-13)6-7-16-12(10)17-9/h8H,2-7,13H2,1H3
InChIKeyYNNLKILJLWUUAG-UHFFFAOYSA-N
XLogP2.34
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutyl)-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The IUPAC name of 4-(4-aminobutyl)-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one (CID 54517654) is 4-(4-aminobutyl)-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one.
What is the SMILES notation for 4-(4-aminobutyl)-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The canonical SMILES for 4-(4-aminobutyl)-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is Cc1cc2c(s1)SCCN(CCCCN)C2=O.
What is the InChIKey of 4-(4-aminobutyl)-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
The InChIKey is YNNLKILJLWUUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS2/c1-9-8-10-11(15)14(5-3-2-4-13)6-7-16-12(10)17-9/h8H,2-7,13H2,1H3.
What are the key properties of 4-(4-aminobutyl)-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one?
4-(4-aminobutyl)-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one has a molecular weight of 270.42 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutyl)-7-methyl-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one is sourced from PubChem (CID 54517654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).