3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxylic acid

C25H25N5O3S — CID 46207421

IUPAC3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxylic acid
SMILESCN(C)CCSc1nc(C2COc3ccc(C(=O)O)cc3C2)nc2ccc(-c3cn[nH]c3)cc12
InChIInChI=1S/C25H25N5O3S/c1-30(2)7-8-34-24-20-11-15(19-12-26-27-13-19)3-5-21(20)28-23(29-24)18-10-17-9-16(25(31)32)4-6-22(17)33-14-18/h3-6,9,11-13,18H,7-8,10,14H2,1-2H3,(H,26,27)(H,31,32)
InChIKeyAOKVNVZVFDZAOV-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.09
Rot. Bonds7

About 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxylic acid

3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxylic acid (PubChem CID 46207421) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxylic acid
PubChem CID46207421
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxylic acid
SMILESCN(C)CCSc1nc(C2COc3ccc(C(=O)O)cc3C2)nc2ccc(-c3cn[nH]c3)cc12
InChIInChI=1S/C25H25N5O3S/c1-30(2)7-8-34-24-20-11-15(19-12-26-27-13-19)3-5-21(20)28-23(29-24)18-10-17-9-16(25(31)32)4-6-22(17)33-14-18/h3-6,9,11-13,18H,7-8,10,14H2,1-2H3,(H,26,27)(H,31,32)
InChIKeyAOKVNVZVFDZAOV-UHFFFAOYSA-N
XLogP4.09
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxylic acid?
The IUPAC name of 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxylic acid (CID 46207421) is 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxylic acid.
What is the SMILES notation for 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxylic acid?
The canonical SMILES for 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxylic acid is CN(C)CCSc1nc(C2COc3ccc(C(=O)O)cc3C2)nc2ccc(-c3cn[nH]c3)cc12.
What is the InChIKey of 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxylic acid?
The InChIKey is AOKVNVZVFDZAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-30(2)7-8-34-24-20-11-15(19-12-26-27-13-19)3-5-21(20)28-23(29-24)18-10-17-9-16(25(31)32)4-6-22(17)33-14-18/h3-6,9,11-13,18H,7-8,10,14H2,1-2H3,(H,26,27)(H,31,32).
What are the key properties of 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxylic acid?
3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxylic acid has a molecular weight of 475.57 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxylic acid is sourced from PubChem (CID 46207421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).