1,3-bis(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)propan-2-one

C25H30OS2 — CID 154508514

IUPAC1,3-bis(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)propan-2-one
SMILESCC1CCc2cc(CC(=O)Cc3ccc4c(c3)CCC(C)CS4)ccc2SC1
InChIInChI=1S/C25H30OS2/c1-17-3-7-21-11-19(5-9-24(21)27-15-17)13-23(26)14-20-6-10-25-22(12-20)8-4-18(2)16-28-25/h5-6,9-12,17-18H,3-4,7-8,13-16H2,1-2H3
InChIKeyVFIVJNWAGKYVOC-UHFFFAOYSA-N
MW410.65 g/mol
LogP6.39
Rot. Bonds4

About 1,3-bis(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)propan-2-one

1,3-bis(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)propan-2-one (PubChem CID 154508514) has the molecular formula C25H30OS2 and a molecular weight of 410.65 g/mol. Its IUPAC name is 1,3-bis(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)propan-2-one.

Molecular Properties

Compound Name1,3-bis(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)propan-2-one
PubChem CID154508514
Molecular FormulaC25H30OS2
Molecular Weight410.65 g/mol
Exact Mass410.17
IUPAC Name1,3-bis(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)propan-2-one
SMILESCC1CCc2cc(CC(=O)Cc3ccc4c(c3)CCC(C)CS4)ccc2SC1
InChIInChI=1S/C25H30OS2/c1-17-3-7-21-11-19(5-9-24(21)27-15-17)13-23(26)14-20-6-10-25-22(12-20)8-4-18(2)16-28-25/h5-6,9-12,17-18H,3-4,7-8,13-16H2,1-2H3
InChIKeyVFIVJNWAGKYVOC-UHFFFAOYSA-N
XLogP6.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,3-bis(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)propan-2-one with MolForge

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Related Compounds

ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate
CID 116932100
2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
CID 116847499
2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid
CID 116866278
N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774273
1-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-2-one
CID 117203686
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanone
CID 110805699
1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110804073
2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetic acid;propan-2-amine
CID 173452264
2-(2,3-dihydro-1H-inden-5-yl)-N-(3-methylcyclopentyl)acetamide
CID 114549929
4-amino-1-(2,3-dihydro-1H-inden-5-yl)-4-methylpentan-2-one
CID 116581175
1-[4-[2-(3,4-dihydro-2H-thiochromen-6-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110806174
S-(4-methylpiperazin-1-yl) 2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)ethanethioate
CID 21127616

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)propan-2-one?
The IUPAC name of 1,3-bis(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)propan-2-one (CID 154508514) is 1,3-bis(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)propan-2-one.
What is the SMILES notation for 1,3-bis(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)propan-2-one?
The canonical SMILES for 1,3-bis(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)propan-2-one is CC1CCc2cc(CC(=O)Cc3ccc4c(c3)CCC(C)CS4)ccc2SC1.
What is the InChIKey of 1,3-bis(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)propan-2-one?
The InChIKey is VFIVJNWAGKYVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30OS2/c1-17-3-7-21-11-19(5-9-24(21)27-15-17)13-23(26)14-20-6-10-25-22(12-20)8-4-18(2)16-28-25/h5-6,9-12,17-18H,3-4,7-8,13-16H2,1-2H3.
What are the key properties of 1,3-bis(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)propan-2-one?
1,3-bis(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)propan-2-one has a molecular weight of 410.65 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-methyl-2,3,4,5-tetrahydro-1-benzothiepin-7-yl)propan-2-one is sourced from PubChem (CID 154508514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).