(6S)-3-butylsulfanyl-6-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C21H22N4O2S — CID 6408411

IUPAC(6S)-3-butylsulfanyl-6-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)O[C@@H](/C(C)=C/c1ccco1)Nc1ccccc1-2
InChIInChI=1S/C21H22N4O2S/c1-3-4-12-28-21-23-20-18(24-25-21)16-9-5-6-10-17(16)22-19(27-20)14(2)13-15-8-7-11-26-15/h5-11,13,19,22H,3-4,12H2,1-2H3/b14-13+/t19-/m0/s1
InChIKeyNTPDNBWUSVOCHQ-KQDNUWKFSA-N
MW394.50 g/mol
LogP5.26
Rot. Bonds6

About (6S)-3-butylsulfanyl-6-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-3-butylsulfanyl-6-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6408411) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is (6S)-3-butylsulfanyl-6-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-3-butylsulfanyl-6-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6408411
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name(6S)-3-butylsulfanyl-6-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)O[C@@H](/C(C)=C/c1ccco1)Nc1ccccc1-2
InChIInChI=1S/C21H22N4O2S/c1-3-4-12-28-21-23-20-18(24-25-21)16-9-5-6-10-17(16)22-19(27-20)14(2)13-15-8-7-11-26-15/h5-11,13,19,22H,3-4,12H2,1-2H3/b14-13+/t19-/m0/s1
InChIKeyNTPDNBWUSVOCHQ-KQDNUWKFSA-N
XLogP5.26
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (6S)-3-butylsulfanyl-6-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-3-butylsulfanyl-6-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6408411) is (6S)-3-butylsulfanyl-6-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-3-butylsulfanyl-6-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-3-butylsulfanyl-6-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)O[C@@H](/C(C)=C/c1ccco1)Nc1ccccc1-2.
What is the InChIKey of (6S)-3-butylsulfanyl-6-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is NTPDNBWUSVOCHQ-KQDNUWKFSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-3-4-12-28-21-23-20-18(24-25-21)16-9-5-6-10-17(16)22-19(27-20)14(2)13-15-8-7-11-26-15/h5-11,13,19,22H,3-4,12H2,1-2H3/b14-13+/t19-/m0/s1.
What are the key properties of (6S)-3-butylsulfanyl-6-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-3-butylsulfanyl-6-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 394.50 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-butylsulfanyl-6-[(E)-1-(furan-2-yl)prop-1-en-2-yl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6408411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).