4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid

C15H13ClO3S — CID 65406590

IUPAC4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Cl)s2)CCOc2ccccc21
InChIInChI=1S/C15H13ClO3S/c16-13-6-5-10(20-13)9-15(14(17)18)7-8-19-12-4-2-1-3-11(12)15/h1-6H,7-9H2,(H,17,18)
InChIKeyUWDMUAMTVNBMFH-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.75
Rot. Bonds3

About 4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid

4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid (PubChem CID 65406590) has the molecular formula C15H13ClO3S and a molecular weight of 308.79 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid
PubChem CID65406590
Molecular FormulaC15H13ClO3S
Molecular Weight308.79 g/mol
Exact Mass308.03
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Cl)s2)CCOc2ccccc21
InChIInChI=1S/C15H13ClO3S/c16-13-6-5-10(20-13)9-15(14(17)18)7-8-19-12-4-2-1-3-11(12)15/h1-6H,7-9H2,(H,17,18)
InChIKeyUWDMUAMTVNBMFH-UHFFFAOYSA-N
XLogP3.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid
CID 65408707
4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromen-4-amine
CID 65421588
4-[(4-iodophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid
CID 65491381
4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile
CID 65406679
4-(2-hydroxybutyl)-2,3-dihydrochromene-4-carboxylic acid
CID 79429529
4-[(3-fluorophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid
CID 65409083
4-(3-methylbutyl)-2,3-dihydrochromene-4-carboxylic acid
CID 65408891
4-(2-hydroxy-3-methoxypropyl)-2,3-dihydrochromene-4-carboxylic acid
CID 79428487
3-[(5-chlorothiophen-2-yl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469997
4-(2-morpholin-4-ylethyl)-2,3-dihydrochromene-4-carboxylic acid
CID 79423243
4-hept-6-enyl-2,3-dihydrochromene-4-carboxylic acid
CID 107010601
2-[(4S)-4-hydroxy-2,3-dihydrochromen-4-yl]acetic acid
CID 94425211

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid (CID 65406590) is 4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid is O=C(O)C1(Cc2ccc(Cl)s2)CCOc2ccccc21.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid?
The InChIKey is UWDMUAMTVNBMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3S/c16-13-6-5-10(20-13)9-15(14(17)18)7-8-19-12-4-2-1-3-11(12)15/h1-6H,7-9H2,(H,17,18).
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid?
4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid has a molecular weight of 308.79 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carboxylic acid is sourced from PubChem (CID 65406590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).