4-[6-[1-phenyl-1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol

C32H40N2O2S2 — CID 171401322

IUPAC4-[6-[1-phenyl-1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol
SMILESCC(S)CCN1COc2ccc(C(C)(c3ccccc3)c3ccc4c(c3)CN(CCC(C)S)CO4)cc2C1
InChIInChI=1S/C32H40N2O2S2/c1-23(37)13-15-33-19-25-17-28(9-11-30(25)35-21-33)32(3,27-7-5-4-6-8-27)29-10-12-31-26(18-29)20-34(22-36-31)16-14-24(2)38/h4-12,17-18,23-24,37-38H,13-16,19-22H2,1-3H3
InChIKeyVPJGNMFYGCBXGJ-UHFFFAOYSA-N
MW548.82 g/mol
LogP6.76
Rot. Bonds9

About 4-[6-[1-phenyl-1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol

4-[6-[1-phenyl-1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol (PubChem CID 171401322) has the molecular formula C32H40N2O2S2 and a molecular weight of 548.82 g/mol. Its IUPAC name is 4-[6-[1-phenyl-1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol.

Molecular Properties

Compound Name4-[6-[1-phenyl-1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol
PubChem CID171401322
Molecular FormulaC32H40N2O2S2
Molecular Weight548.82 g/mol
Exact Mass548.25
IUPAC Name4-[6-[1-phenyl-1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol
SMILESCC(S)CCN1COc2ccc(C(C)(c3ccccc3)c3ccc4c(c3)CN(CCC(C)S)CO4)cc2C1
InChIInChI=1S/C32H40N2O2S2/c1-23(37)13-15-33-19-25-17-28(9-11-30(25)35-21-33)32(3,27-7-5-4-6-8-27)29-10-12-31-26(18-29)20-34(22-36-31)16-14-24(2)38/h4-12,17-18,23-24,37-38H,13-16,19-22H2,1-3H3
InChIKeyVPJGNMFYGCBXGJ-UHFFFAOYSA-N
XLogP6.76
TPSA24.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.82
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[6-[1-phenyl-1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-phenyl-1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol?
The IUPAC name of 4-[6-[1-phenyl-1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol (CID 171401322) is 4-[6-[1-phenyl-1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol.
What is the SMILES notation for 4-[6-[1-phenyl-1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol?
The canonical SMILES for 4-[6-[1-phenyl-1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol is CC(S)CCN1COc2ccc(C(C)(c3ccccc3)c3ccc4c(c3)CN(CCC(C)S)CO4)cc2C1.
What is the InChIKey of 4-[6-[1-phenyl-1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol?
The InChIKey is VPJGNMFYGCBXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O2S2/c1-23(37)13-15-33-19-25-17-28(9-11-30(25)35-21-33)32(3,27-7-5-4-6-8-27)29-10-12-31-26(18-29)20-34(22-36-31)16-14-24(2)38/h4-12,17-18,23-24,37-38H,13-16,19-22H2,1-3H3.
What are the key properties of 4-[6-[1-phenyl-1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol?
4-[6-[1-phenyl-1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol has a molecular weight of 548.82 g/mol, XLogP of 6.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[1-phenyl-1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol is sourced from PubChem (CID 171401322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).