2-[1-(3,6-dimethyl-4-oxo-2-thieno[3,2-c]pyridin-2-ylchromen-8-yl)ethylamino]benzoic acid

C27H22N2O4S — CID 166146622

IUPAC2-[1-(3,6-dimethyl-4-oxo-2-thieno[3,2-c]pyridin-2-ylchromen-8-yl)ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3cc4cnccc4s3)c(C)c(=O)c2c1
InChIInChI=1S/C27H22N2O4S/c1-14-10-19(16(3)29-21-7-5-4-6-18(21)27(31)32)26-20(11-14)24(30)15(2)25(33-26)23-12-17-13-28-9-8-22(17)34-23/h4-13,16,29H,1-3H3,(H,31,32)
InChIKeyWDSWXHVNWOTDHS-UHFFFAOYSA-N
MW470.55 g/mol
LogP6.56
Rot. Bonds5

About 2-[1-(3,6-dimethyl-4-oxo-2-thieno[3,2-c]pyridin-2-ylchromen-8-yl)ethylamino]benzoic acid

2-[1-(3,6-dimethyl-4-oxo-2-thieno[3,2-c]pyridin-2-ylchromen-8-yl)ethylamino]benzoic acid (PubChem CID 166146622) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[1-(3,6-dimethyl-4-oxo-2-thieno[3,2-c]pyridin-2-ylchromen-8-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-(3,6-dimethyl-4-oxo-2-thieno[3,2-c]pyridin-2-ylchromen-8-yl)ethylamino]benzoic acid
PubChem CID166146622
Molecular FormulaC27H22N2O4S
Molecular Weight470.55 g/mol
Exact Mass470.13
IUPAC Name2-[1-(3,6-dimethyl-4-oxo-2-thieno[3,2-c]pyridin-2-ylchromen-8-yl)ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3cc4cnccc4s3)c(C)c(=O)c2c1
InChIInChI=1S/C27H22N2O4S/c1-14-10-19(16(3)29-21-7-5-4-6-18(21)27(31)32)26-20(11-14)24(30)15(2)25(33-26)23-12-17-13-28-9-8-22(17)34-23/h4-13,16,29H,1-3H3,(H,31,32)
InChIKeyWDSWXHVNWOTDHS-UHFFFAOYSA-N
XLogP6.56
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-(3,6-dimethyl-4-oxo-2-thieno[3,2-c]pyridin-2-ylchromen-8-yl)ethylamino]benzoic acid with MolForge

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Related Compounds

2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166589518
2-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111101
2-[1-[2-(6-methoxy-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111666
2-[1-(2-furo[2,3-c]pyridin-2-yl-6-methyl-4-oxochromen-8-yl)ethylamino]benzoic acid
CID 166146519
2-[1-[2-(3-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111032
2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111414
2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876722
2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166589503
2-[[(1R)-1-[8-methyl-4-(2-methyl-1,3-thiazol-5-yl)-[1]benzofuro[3,2-b]pyridin-6-yl]ethyl]amino]benzoic acid
CID 177366782
8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 174209844
2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876730
3,6-dimethyl-2-pyridin-3-yl-8-[1-[2-(1,2-thiazol-5-yl)anilino]ethyl]chromen-4-one
CID 169268922

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,6-dimethyl-4-oxo-2-thieno[3,2-c]pyridin-2-ylchromen-8-yl)ethylamino]benzoic acid?
The IUPAC name of 2-[1-(3,6-dimethyl-4-oxo-2-thieno[3,2-c]pyridin-2-ylchromen-8-yl)ethylamino]benzoic acid (CID 166146622) is 2-[1-(3,6-dimethyl-4-oxo-2-thieno[3,2-c]pyridin-2-ylchromen-8-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-(3,6-dimethyl-4-oxo-2-thieno[3,2-c]pyridin-2-ylchromen-8-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-[1-(3,6-dimethyl-4-oxo-2-thieno[3,2-c]pyridin-2-ylchromen-8-yl)ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3cc4cnccc4s3)c(C)c(=O)c2c1.
What is the InChIKey of 2-[1-(3,6-dimethyl-4-oxo-2-thieno[3,2-c]pyridin-2-ylchromen-8-yl)ethylamino]benzoic acid?
The InChIKey is WDSWXHVNWOTDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4S/c1-14-10-19(16(3)29-21-7-5-4-6-18(21)27(31)32)26-20(11-14)24(30)15(2)25(33-26)23-12-17-13-28-9-8-22(17)34-23/h4-13,16,29H,1-3H3,(H,31,32).
What are the key properties of 2-[1-(3,6-dimethyl-4-oxo-2-thieno[3,2-c]pyridin-2-ylchromen-8-yl)ethylamino]benzoic acid?
2-[1-(3,6-dimethyl-4-oxo-2-thieno[3,2-c]pyridin-2-ylchromen-8-yl)ethylamino]benzoic acid has a molecular weight of 470.55 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,6-dimethyl-4-oxo-2-thieno[3,2-c]pyridin-2-ylchromen-8-yl)ethylamino]benzoic acid is sourced from PubChem (CID 166146622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).