(4,5-dimethylthiophen-2-yl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone

C17H18O3S — CID 65237310

IUPAC(4,5-dimethylthiophen-2-yl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESCc1cc(C(=O)c2ccc3c(c2)OCC(C)CO3)sc1C
InChIInChI=1S/C17H18O3S/c1-10-8-19-14-5-4-13(7-15(14)20-9-10)17(18)16-6-11(2)12(3)21-16/h4-7,10H,8-9H2,1-3H3
InChIKeyPQCOAJJIQQWQSY-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.00
Rot. Bonds2

About (4,5-dimethylthiophen-2-yl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone

(4,5-dimethylthiophen-2-yl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (PubChem CID 65237310) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is (4,5-dimethylthiophen-2-yl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.

Molecular Properties

Compound Name(4,5-dimethylthiophen-2-yl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
PubChem CID65237310
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name(4,5-dimethylthiophen-2-yl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESCc1cc(C(=O)c2ccc3c(c2)OCC(C)CO3)sc1C
InChIInChI=1S/C17H18O3S/c1-10-8-19-14-5-4-13(7-15(14)20-9-10)17(18)16-6-11(2)12(3)21-16/h4-7,10H,8-9H2,1-3H3
InChIKeyPQCOAJJIQQWQSY-UHFFFAOYSA-N
XLogP4.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4,5-dimethylthiophen-2-yl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone with MolForge

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Related Compounds

(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanone
CID 114819642
6-(4,5-dimethylthiophene-2-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 65237117
methyl 2-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoacetate
CID 112616472
4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobut-2-enoic acid
CID 77054967
(4,5-dimethylthiophen-2-yl)-(3-methylphenyl)methanone
CID 114962640
(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone
CID 81330010
N-[4-(4,5-dimethylthiophene-2-carbonyl)phenyl]acetamide
CID 65237582
(5-bromo-4-methylthiophen-2-yl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 79981125
2,3-dihydro-1-benzofuran-5-yl-(5-methylthiophen-2-yl)methanone
CID 43462923
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4,5-dimethylthiophene-2-carboxamide
CID 86978498
bis[2-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;hydrobromide
CID 67035730
(4-bromo-3-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methanone
CID 102826520

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethylthiophen-2-yl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The IUPAC name of (4,5-dimethylthiophen-2-yl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (CID 65237310) is (4,5-dimethylthiophen-2-yl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.
What is the SMILES notation for (4,5-dimethylthiophen-2-yl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The canonical SMILES for (4,5-dimethylthiophen-2-yl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is Cc1cc(C(=O)c2ccc3c(c2)OCC(C)CO3)sc1C.
What is the InChIKey of (4,5-dimethylthiophen-2-yl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The InChIKey is PQCOAJJIQQWQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-10-8-19-14-5-4-13(7-15(14)20-9-10)17(18)16-6-11(2)12(3)21-16/h4-7,10H,8-9H2,1-3H3.
What are the key properties of (4,5-dimethylthiophen-2-yl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
(4,5-dimethylthiophen-2-yl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone has a molecular weight of 302.40 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethylthiophen-2-yl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is sourced from PubChem (CID 65237310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).