4-[[[(2R)-2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid

C26H30N2O6S — CID 124931868

IUPAC4-[[[(2R)-2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@H](C)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C26H30N2O6S/c1-4-17-9-19-22(33-12-20(23(19)29)25-28-14(2)13-35-25)10-21(17)34-15(3)24(30)27-11-16-5-7-18(8-6-16)26(31)32/h9-10,12-13,15-16,18H,4-8,11H2,1-3H3,(H,27,30)(H,31,32)/t15-,16?,18?/m1/s1
InChIKeyPXQVOSOFJBCZJW-KLHKWILBSA-N
MW498.60 g/mol
LogP4.56
Rot. Bonds8

About 4-[[[(2R)-2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[(2R)-2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 124931868) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is 4-[[[(2R)-2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(2R)-2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID124931868
Molecular FormulaC26H30N2O6S
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC Name4-[[[(2R)-2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@H](C)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C26H30N2O6S/c1-4-17-9-19-22(33-12-20(23(19)29)25-28-14(2)13-35-25)10-21(17)34-15(3)24(30)27-11-16-5-7-18(8-6-16)26(31)32/h9-10,12-13,15-16,18H,4-8,11H2,1-3H3,(H,27,30)(H,31,32)/t15-,16?,18?/m1/s1
InChIKeyPXQVOSOFJBCZJW-KLHKWILBSA-N
XLogP4.56
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[(2R)-2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 124931868) is 4-[[[(2R)-2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[(2R)-2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[(2R)-2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid is CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@H](C)C(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[(2R)-2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is PXQVOSOFJBCZJW-KLHKWILBSA-N. The full InChI is InChI=1S/C26H30N2O6S/c1-4-17-9-19-22(33-12-20(23(19)29)25-28-14(2)13-35-25)10-21(17)34-15(3)24(30)27-11-16-5-7-18(8-6-16)26(31)32/h9-10,12-13,15-16,18H,4-8,11H2,1-3H3,(H,27,30)(H,31,32)/t15-,16?,18?/m1/s1.
What are the key properties of 4-[[[(2R)-2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[(2R)-2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 498.60 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R)-2-[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 124931868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).