methyl (2R)-4-[(7-hydroxy-2-oxochromen-4-yl)methyl]thiomorpholin-4-ium-2-carboxylate

C16H18NO5S+ — CID 8549777

IUPACmethyl (2R)-4-[(7-hydroxy-2-oxochromen-4-yl)methyl]thiomorpholin-4-ium-2-carboxylate
SMILESCOC(=O)[C@H]1C[NH+](Cc2cc(=O)oc3cc(O)ccc23)CCS1
InChIInChI=1S/C16H17NO5S/c1-21-16(20)14-9-17(4-5-23-14)8-10-6-15(19)22-13-7-11(18)2-3-12(10)13/h2-3,6-7,14,18H,4-5,8-9H2,1H3/p+1/t14-/m1/s1
InChIKeyGFQQNIRDHFYVJO-CQSZACIVSA-O
MW336.39 g/mol
LogP0.17
Rot. Bonds3

About methyl (2R)-4-[(7-hydroxy-2-oxochromen-4-yl)methyl]thiomorpholin-4-ium-2-carboxylate

methyl (2R)-4-[(7-hydroxy-2-oxochromen-4-yl)methyl]thiomorpholin-4-ium-2-carboxylate (PubChem CID 8549777) has the molecular formula C16H18NO5S+ and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl (2R)-4-[(7-hydroxy-2-oxochromen-4-yl)methyl]thiomorpholin-4-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[(7-hydroxy-2-oxochromen-4-yl)methyl]thiomorpholin-4-ium-2-carboxylate
PubChem CID8549777
Molecular FormulaC16H18NO5S+
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Namemethyl (2R)-4-[(7-hydroxy-2-oxochromen-4-yl)methyl]thiomorpholin-4-ium-2-carboxylate
SMILESCOC(=O)[C@H]1C[NH+](Cc2cc(=O)oc3cc(O)ccc23)CCS1
InChIInChI=1S/C16H17NO5S/c1-21-16(20)14-9-17(4-5-23-14)8-10-6-15(19)22-13-7-11(18)2-3-12(10)13/h2-3,6-7,14,18H,4-5,8-9H2,1H3/p+1/t14-/m1/s1
InChIKeyGFQQNIRDHFYVJO-CQSZACIVSA-O
XLogP0.17
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
methyl N-[[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]methyl]carbamate
CID 59445812
methyl 5-(7-hydroxy-2-oxochromen-4-yl)-4-oxopentanoate
CID 158000063
7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 8903233
4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 9339880
4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one
CID 8854927
4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 8904752
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
6,7-dihydroxy-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 6918978
3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 60987026
4-[[cyclobutyl(methyl)amino]methyl]-7-hydroxychromen-2-one
CID 139011442
tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate
CID 86625974

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[(7-hydroxy-2-oxochromen-4-yl)methyl]thiomorpholin-4-ium-2-carboxylate?
The IUPAC name of methyl (2R)-4-[(7-hydroxy-2-oxochromen-4-yl)methyl]thiomorpholin-4-ium-2-carboxylate (CID 8549777) is methyl (2R)-4-[(7-hydroxy-2-oxochromen-4-yl)methyl]thiomorpholin-4-ium-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[(7-hydroxy-2-oxochromen-4-yl)methyl]thiomorpholin-4-ium-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[(7-hydroxy-2-oxochromen-4-yl)methyl]thiomorpholin-4-ium-2-carboxylate is COC(=O)[C@H]1C[NH+](Cc2cc(=O)oc3cc(O)ccc23)CCS1.
What is the InChIKey of methyl (2R)-4-[(7-hydroxy-2-oxochromen-4-yl)methyl]thiomorpholin-4-ium-2-carboxylate?
The InChIKey is GFQQNIRDHFYVJO-CQSZACIVSA-O. The full InChI is InChI=1S/C16H17NO5S/c1-21-16(20)14-9-17(4-5-23-14)8-10-6-15(19)22-13-7-11(18)2-3-12(10)13/h2-3,6-7,14,18H,4-5,8-9H2,1H3/p+1/t14-/m1/s1.
What are the key properties of methyl (2R)-4-[(7-hydroxy-2-oxochromen-4-yl)methyl]thiomorpholin-4-ium-2-carboxylate?
methyl (2R)-4-[(7-hydroxy-2-oxochromen-4-yl)methyl]thiomorpholin-4-ium-2-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[(7-hydroxy-2-oxochromen-4-yl)methyl]thiomorpholin-4-ium-2-carboxylate is sourced from PubChem (CID 8549777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).