(3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid

C23H23NO6S — CID 138490592

IUPAC(3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
SMILESCc1cscc1-c1cc(=O)oc2cc(OC(C)C(=O)N3CCC[C@H](C(=O)O)C3)ccc12
InChIInChI=1S/C23H23NO6S/c1-13-11-31-12-19(13)18-9-21(25)30-20-8-16(5-6-17(18)20)29-14(2)22(26)24-7-3-4-15(10-24)23(27)28/h5-6,8-9,11-12,14-15H,3-4,7,10H2,1-2H3,(H,27,28)/t14?,15-/m0/s1
InChIKeyDKHOGMNPDYOBEX-LOACHALJSA-N
MW441.51 g/mol
LogP3.92
Rot. Bonds5

About (3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid

(3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid (PubChem CID 138490592) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is (3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
PubChem CID138490592
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Name(3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
SMILESCc1cscc1-c1cc(=O)oc2cc(OC(C)C(=O)N3CCC[C@H](C(=O)O)C3)ccc12
InChIInChI=1S/C23H23NO6S/c1-13-11-31-12-19(13)18-9-21(25)30-20-8-16(5-6-17(18)20)29-14(2)22(26)24-7-3-4-15(10-24)23(27)28/h5-6,8-9,11-12,14-15H,3-4,7,10H2,1-2H3,(H,27,28)/t14?,15-/m0/s1
InChIKeyDKHOGMNPDYOBEX-LOACHALJSA-N
XLogP3.92
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490753
(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769
(3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490778
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
N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 138490731
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
1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 154634606
1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid
CID 146306482
2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 138490837
ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 151223866
4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one
CID 142547510

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid (CID 138490592) is (3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid is Cc1cscc1-c1cc(=O)oc2cc(OC(C)C(=O)N3CCC[C@H](C(=O)O)C3)ccc12.
What is the InChIKey of (3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid?
The InChIKey is DKHOGMNPDYOBEX-LOACHALJSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-13-11-31-12-19(13)18-9-21(25)30-20-8-16(5-6-17(18)20)29-14(2)22(26)24-7-3-4-15(10-24)23(27)28/h5-6,8-9,11-12,14-15H,3-4,7,10H2,1-2H3,(H,27,28)/t14?,15-/m0/s1.
What are the key properties of (3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid?
(3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid has a molecular weight of 441.51 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 138490592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).