methyl 6-(1,3-dithian-2-yl)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate

C33H30O5S2 — CID 19032164

IUPACmethyl 6-(1,3-dithian-2-yl)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3ccccc3c1C1SCCCS1)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C=C2
InChIInChI=1S/C33H30O5S2/c1-35-23-13-9-21(10-14-23)33(22-11-15-24(36-2)16-12-22)18-17-27-28(31(34)37-3)29(32-39-19-6-20-40-32)25-7-4-5-8-26(25)30(27)38-33/h4-5,7-18,32H,6,19-20H2,1-3H3
InChIKeyUPGZEIPVAIZLHI-UHFFFAOYSA-N
MW570.73 g/mol
LogP7.86
Rot. Bonds6

About methyl 6-(1,3-dithian-2-yl)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate

methyl 6-(1,3-dithian-2-yl)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate (PubChem CID 19032164) has the molecular formula C33H30O5S2 and a molecular weight of 570.73 g/mol. Its IUPAC name is methyl 6-(1,3-dithian-2-yl)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1,3-dithian-2-yl)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
PubChem CID19032164
Molecular FormulaC33H30O5S2
Molecular Weight570.73 g/mol
Exact Mass570.15
IUPAC Namemethyl 6-(1,3-dithian-2-yl)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3ccccc3c1C1SCCCS1)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C=C2
InChIInChI=1S/C33H30O5S2/c1-35-23-13-9-21(10-14-23)33(22-11-15-24(36-2)16-12-22)18-17-27-28(31(34)37-3)29(32-39-19-6-20-40-32)25-7-4-5-8-26(25)30(27)38-33/h4-5,7-18,32H,6,19-20H2,1-3H3
InChIKeyUPGZEIPVAIZLHI-UHFFFAOYSA-N
XLogP7.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(1,3-dithian-2-yl)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate?
The IUPAC name of methyl 6-(1,3-dithian-2-yl)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate (CID 19032164) is methyl 6-(1,3-dithian-2-yl)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate.
What is the SMILES notation for methyl 6-(1,3-dithian-2-yl)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate?
The canonical SMILES for methyl 6-(1,3-dithian-2-yl)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate is COC(=O)c1c2c(c3ccccc3c1C1SCCCS1)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C=C2.
What is the InChIKey of methyl 6-(1,3-dithian-2-yl)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate?
The InChIKey is UPGZEIPVAIZLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30O5S2/c1-35-23-13-9-21(10-14-23)33(22-11-15-24(36-2)16-12-22)18-17-27-28(31(34)37-3)29(32-39-19-6-20-40-32)25-7-4-5-8-26(25)30(27)38-33/h4-5,7-18,32H,6,19-20H2,1-3H3.
What are the key properties of methyl 6-(1,3-dithian-2-yl)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate?
methyl 6-(1,3-dithian-2-yl)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate has a molecular weight of 570.73 g/mol, XLogP of 7.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1,3-dithian-2-yl)-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate is sourced from PubChem (CID 19032164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).