methyl 2-[3-(3,4-dihydro-2H-chromen-6-yl)-4-methyl-1,1-dioxo-1-benzothiophen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C25H28O6S — CID 70855543

IUPACmethyl 2-[3-(3,4-dihydro-2H-chromen-6-yl)-4-methyl-1,1-dioxo-1-benzothiophen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)C1=C(c2ccc3c(c2)CCCO3)c2c(C)cccc2S1(=O)=O
InChIInChI=1S/C25H28O6S/c1-15-8-6-10-19-20(15)21(17-11-12-18-16(14-17)9-7-13-30-18)23(32(19,27)28)22(24(26)29-5)31-25(2,3)4/h6,8,10-12,14,22H,7,9,13H2,1-5H3
InChIKeyNWUSRLSKDPQSIX-UHFFFAOYSA-N
MW456.56 g/mol
LogP4.22
Rot. Bonds4

About methyl 2-[3-(3,4-dihydro-2H-chromen-6-yl)-4-methyl-1,1-dioxo-1-benzothiophen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[3-(3,4-dihydro-2H-chromen-6-yl)-4-methyl-1,1-dioxo-1-benzothiophen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 70855543) has the molecular formula C25H28O6S and a molecular weight of 456.56 g/mol. Its IUPAC name is methyl 2-[3-(3,4-dihydro-2H-chromen-6-yl)-4-methyl-1,1-dioxo-1-benzothiophen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(3,4-dihydro-2H-chromen-6-yl)-4-methyl-1,1-dioxo-1-benzothiophen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID70855543
Molecular FormulaC25H28O6S
Molecular Weight456.56 g/mol
Exact Mass456.16
IUPAC Namemethyl 2-[3-(3,4-dihydro-2H-chromen-6-yl)-4-methyl-1,1-dioxo-1-benzothiophen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)C1=C(c2ccc3c(c2)CCCO3)c2c(C)cccc2S1(=O)=O
InChIInChI=1S/C25H28O6S/c1-15-8-6-10-19-20(15)21(17-11-12-18-16(14-17)9-7-13-30-18)23(32(19,27)28)22(24(26)29-5)31-25(2,3)4/h6,8,10-12,14,22H,7,9,13H2,1-5H3
InChIKeyNWUSRLSKDPQSIX-UHFFFAOYSA-N
XLogP4.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 59578462
methyl 2-[6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-1,2,3,4-tetrahydroquinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90377338
methyl 2-[6-(3,4-dihydro-2H-chromen-6-yl)-1,7-dimethyl-3,4-dihydro-2H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 134526417
methyl 2-[5-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 70855246
methyl 2-[5-[(4-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90380241
methyl 2-[2-(3-chlorophenyl)-8-(3,4-dihydro-2H-chromen-6-yl)-6-methylimidazo[1,2-a]pyridin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118326919
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377449
methyl (2R)-2-[8-(3,4-dihydro-2H-chromen-6-yl)-2-[3-(2-fluorophenyl)phenyl]-6-methylimidazo[1,2-a]pyridin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118335756
ethane;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 144603737
2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 74763303
ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 70874636
2-[3-(2-cyclopropylcyclopropyl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123239160

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3,4-dihydro-2H-chromen-6-yl)-4-methyl-1,1-dioxo-1-benzothiophen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl 2-[3-(3,4-dihydro-2H-chromen-6-yl)-4-methyl-1,1-dioxo-1-benzothiophen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 70855543) is methyl 2-[3-(3,4-dihydro-2H-chromen-6-yl)-4-methyl-1,1-dioxo-1-benzothiophen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[3-(3,4-dihydro-2H-chromen-6-yl)-4-methyl-1,1-dioxo-1-benzothiophen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl 2-[3-(3,4-dihydro-2H-chromen-6-yl)-4-methyl-1,1-dioxo-1-benzothiophen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)C1=C(c2ccc3c(c2)CCCO3)c2c(C)cccc2S1(=O)=O.
What is the InChIKey of methyl 2-[3-(3,4-dihydro-2H-chromen-6-yl)-4-methyl-1,1-dioxo-1-benzothiophen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is NWUSRLSKDPQSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6S/c1-15-8-6-10-19-20(15)21(17-11-12-18-16(14-17)9-7-13-30-18)23(32(19,27)28)22(24(26)29-5)31-25(2,3)4/h6,8,10-12,14,22H,7,9,13H2,1-5H3.
What are the key properties of methyl 2-[3-(3,4-dihydro-2H-chromen-6-yl)-4-methyl-1,1-dioxo-1-benzothiophen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl 2-[3-(3,4-dihydro-2H-chromen-6-yl)-4-methyl-1,1-dioxo-1-benzothiophen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 456.56 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3,4-dihydro-2H-chromen-6-yl)-4-methyl-1,1-dioxo-1-benzothiophen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 70855543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).