ethyl 2-[(3R)-1-[2-[4-(3-methylthiophen-2-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate

C26H29NO6S — CID 138490853

IUPACethyl 2-[(3R)-1-[2-[4-(3-methylthiophen-2-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCN(C(=O)C(C)Oc2ccc3c(-c4sccc4C)cc(=O)oc3c2)C1
InChIInChI=1S/C26H29NO6S/c1-4-31-23(28)12-18-6-5-10-27(15-18)26(30)17(3)32-19-7-8-20-21(25-16(2)9-11-34-25)14-24(29)33-22(20)13-19/h7-9,11,13-14,17-18H,4-6,10,12,15H2,1-3H3/t17?,18-/m1/s1
InChIKeyHSJNDSXIAYPCBB-QRWMCTBCSA-N
MW483.59 g/mol
LogP4.79
Rot. Bonds7

About ethyl 2-[(3R)-1-[2-[4-(3-methylthiophen-2-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate

ethyl 2-[(3R)-1-[2-[4-(3-methylthiophen-2-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate (PubChem CID 138490853) has the molecular formula C26H29NO6S and a molecular weight of 483.59 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-[2-[4-(3-methylthiophen-2-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-1-[2-[4-(3-methylthiophen-2-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
PubChem CID138490853
Molecular FormulaC26H29NO6S
Molecular Weight483.59 g/mol
Exact Mass483.17
IUPAC Nameethyl 2-[(3R)-1-[2-[4-(3-methylthiophen-2-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCN(C(=O)C(C)Oc2ccc3c(-c4sccc4C)cc(=O)oc3c2)C1
InChIInChI=1S/C26H29NO6S/c1-4-31-23(28)12-18-6-5-10-27(15-18)26(30)17(3)32-19-7-8-20-21(25-16(2)9-11-34-25)14-24(29)33-22(20)13-19/h7-9,11,13-14,17-18H,4-6,10,12,15H2,1-3H3/t17?,18-/m1/s1
InChIKeyHSJNDSXIAYPCBB-QRWMCTBCSA-N
XLogP4.79
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze ethyl 2-[(3R)-1-[2-[4-(3-methylthiophen-2-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 151223866
2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 138490837
propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 138490815
ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate
CID 146319440
ethyl (3S)-1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 138498529
(3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490592
(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490753
N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 138490731
1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 154634606
methyl (3R)-1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate;(3R)-1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylic acid
CID 175817141
ethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate
CID 155119661
(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-1-[2-[4-(3-methylthiophen-2-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-1-[2-[4-(3-methylthiophen-2-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate (CID 138490853) is ethyl 2-[(3R)-1-[2-[4-(3-methylthiophen-2-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-1-[2-[4-(3-methylthiophen-2-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-1-[2-[4-(3-methylthiophen-2-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate is CCOC(=O)C[C@H]1CCCN(C(=O)C(C)Oc2ccc3c(-c4sccc4C)cc(=O)oc3c2)C1.
What is the InChIKey of ethyl 2-[(3R)-1-[2-[4-(3-methylthiophen-2-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate?
The InChIKey is HSJNDSXIAYPCBB-QRWMCTBCSA-N. The full InChI is InChI=1S/C26H29NO6S/c1-4-31-23(28)12-18-6-5-10-27(15-18)26(30)17(3)32-19-7-8-20-21(25-16(2)9-11-34-25)14-24(29)33-22(20)13-19/h7-9,11,13-14,17-18H,4-6,10,12,15H2,1-3H3/t17?,18-/m1/s1.
What are the key properties of ethyl 2-[(3R)-1-[2-[4-(3-methylthiophen-2-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate?
ethyl 2-[(3R)-1-[2-[4-(3-methylthiophen-2-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate has a molecular weight of 483.59 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-1-[2-[4-(3-methylthiophen-2-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate is sourced from PubChem (CID 138490853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).