2-[8-(3,4-dihydro-2H-chromen-6-yl)-6,9-dimethylthieno[2,3-c]quinolin-7-yl]acetic acid;2-methylpropan-2-ol

C28H31NO4S — CID 144676634

IUPAC2-[8-(3,4-dihydro-2H-chromen-6-yl)-6,9-dimethylthieno[2,3-c]quinolin-7-yl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1c(CC(=O)O)c(-c2ccc3c(c2)CCCO3)c(C)c2c1ncc1sccc12
InChIInChI=1S/C24H21NO3S.C4H10O/c1-13-18(11-21(26)27)22(16-5-6-19-15(10-16)4-3-8-28-19)14(2)23-17-7-9-29-20(17)12-25-24(13)23;1-4(2,3)5/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27);5H,1-3H3
InChIKeyOHGOUVNBYTUZHU-UHFFFAOYSA-N
MW477.63 g/mol
LogP6.46
Rot. Bonds3

About 2-[8-(3,4-dihydro-2H-chromen-6-yl)-6,9-dimethylthieno[2,3-c]quinolin-7-yl]acetic acid;2-methylpropan-2-ol

2-[8-(3,4-dihydro-2H-chromen-6-yl)-6,9-dimethylthieno[2,3-c]quinolin-7-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 144676634) has the molecular formula C28H31NO4S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-[8-(3,4-dihydro-2H-chromen-6-yl)-6,9-dimethylthieno[2,3-c]quinolin-7-yl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-[8-(3,4-dihydro-2H-chromen-6-yl)-6,9-dimethylthieno[2,3-c]quinolin-7-yl]acetic acid;2-methylpropan-2-ol
PubChem CID144676634
Molecular FormulaC28H31NO4S
Molecular Weight477.63 g/mol
Exact Mass477.20
IUPAC Name2-[8-(3,4-dihydro-2H-chromen-6-yl)-6,9-dimethylthieno[2,3-c]quinolin-7-yl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1c(CC(=O)O)c(-c2ccc3c(c2)CCCO3)c(C)c2c1ncc1sccc12
InChIInChI=1S/C24H21NO3S.C4H10O/c1-13-18(11-21(26)27)22(16-5-6-19-15(10-16)4-3-8-28-19)14(2)23-17-7-9-29-20(17)12-25-24(13)23;1-4(2,3)5/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27);5H,1-3H3
InChIKeyOHGOUVNBYTUZHU-UHFFFAOYSA-N
XLogP6.46
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(3,4-dihydro-2H-chromen-6-yl)-6,9-dimethylthieno[2,3-c]quinolin-7-yl]acetic acid;2-methylpropan-2-ol?
The IUPAC name of 2-[8-(3,4-dihydro-2H-chromen-6-yl)-6,9-dimethylthieno[2,3-c]quinolin-7-yl]acetic acid;2-methylpropan-2-ol (CID 144676634) is 2-[8-(3,4-dihydro-2H-chromen-6-yl)-6,9-dimethylthieno[2,3-c]quinolin-7-yl]acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for 2-[8-(3,4-dihydro-2H-chromen-6-yl)-6,9-dimethylthieno[2,3-c]quinolin-7-yl]acetic acid;2-methylpropan-2-ol?
The canonical SMILES for 2-[8-(3,4-dihydro-2H-chromen-6-yl)-6,9-dimethylthieno[2,3-c]quinolin-7-yl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.Cc1c(CC(=O)O)c(-c2ccc3c(c2)CCCO3)c(C)c2c1ncc1sccc12.
What is the InChIKey of 2-[8-(3,4-dihydro-2H-chromen-6-yl)-6,9-dimethylthieno[2,3-c]quinolin-7-yl]acetic acid;2-methylpropan-2-ol?
The InChIKey is OHGOUVNBYTUZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S.C4H10O/c1-13-18(11-21(26)27)22(16-5-6-19-15(10-16)4-3-8-28-19)14(2)23-17-7-9-29-20(17)12-25-24(13)23;1-4(2,3)5/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27);5H,1-3H3.
What are the key properties of 2-[8-(3,4-dihydro-2H-chromen-6-yl)-6,9-dimethylthieno[2,3-c]quinolin-7-yl]acetic acid;2-methylpropan-2-ol?
2-[8-(3,4-dihydro-2H-chromen-6-yl)-6,9-dimethylthieno[2,3-c]quinolin-7-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 477.63 g/mol, XLogP of 6.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3,4-dihydro-2H-chromen-6-yl)-6,9-dimethylthieno[2,3-c]quinolin-7-yl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 144676634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).