(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methyl-2-oxo-3-thiophen-2-yl-1H-quinolin-7-yl)amino]hexanal

C20H22N2O6S — CID 126563812

IUPAC(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methyl-2-oxo-3-thiophen-2-yl-1H-quinolin-7-yl)amino]hexanal
SMILESCc1c(-c2cccs2)c(=O)[nH]c2cc(N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO)ccc12
InChIInChI=1S/C20H22N2O6S/c1-10-12-5-4-11(21-14(8-23)18(26)19(27)15(25)9-24)7-13(12)22-20(28)17(10)16-3-2-6-29-16/h2-8,14-15,18-19,21,24-27H,9H2,1H3,(H,22,28)/t14-,15+,18+,19+/m1/s1
InChIKeyNNCCSRPPRKYJBM-PDWMJMLSSA-N
MW418.47 g/mol
LogP0.62
Rot. Bonds8

About (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methyl-2-oxo-3-thiophen-2-yl-1H-quinolin-7-yl)amino]hexanal

(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methyl-2-oxo-3-thiophen-2-yl-1H-quinolin-7-yl)amino]hexanal (PubChem CID 126563812) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methyl-2-oxo-3-thiophen-2-yl-1H-quinolin-7-yl)amino]hexanal.

Molecular Properties

Compound Name(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methyl-2-oxo-3-thiophen-2-yl-1H-quinolin-7-yl)amino]hexanal
PubChem CID126563812
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methyl-2-oxo-3-thiophen-2-yl-1H-quinolin-7-yl)amino]hexanal
SMILESCc1c(-c2cccs2)c(=O)[nH]c2cc(N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO)ccc12
InChIInChI=1S/C20H22N2O6S/c1-10-12-5-4-11(21-14(8-23)18(26)19(27)15(25)9-24)7-13(12)22-20(28)17(10)16-3-2-6-29-16/h2-8,14-15,18-19,21,24-27H,9H2,1H3,(H,22,28)/t14-,15+,18+,19+/m1/s1
InChIKeyNNCCSRPPRKYJBM-PDWMJMLSSA-N
XLogP0.62
TPSA142.88 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 50.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methyl-2-oxo-3-thiophen-2-yl-1H-quinolin-7-yl)amino]hexanal with MolForge

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Launch Full Analysis

Related Compounds

(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-methyl-2-oxo-1H-quinolin-7-yl)amino]hexanal
CID 126563814
(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal
CID 126563820
(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-4-[(Z)-prop-1-enyl]-1H-quinolin-7-yl]amino]hexanal
CID 126563858
(2S,3S,4R,5S)-2-[(3-acetyl-2-oxo-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
CID 126563868
(2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
CID 126563825
(2R,3R,4S,5R)-2-[deuterio-(2-oxo-4-prop-1-enyl-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
CID 140877823
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(2-oxo-3-pyridin-2-ylchromen-7-yl)amino]hexanal
CID 126563908
N-(3,5-dimethyl-4-thiophen-2-ylphenyl)-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306341
(2S,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanal
CID 89051975
4-phenylmethoxy-3-thiophen-2-yl-1H-quinolin-2-one
CID 50916853
2-methyl-1-thiophen-2-yl-9H-carbazole-3,4-dione
CID 11779161
5-methyl-3-thiophen-2-yl-2H-isoquinolin-1-one
CID 142730761

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methyl-2-oxo-3-thiophen-2-yl-1H-quinolin-7-yl)amino]hexanal?
The IUPAC name of (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methyl-2-oxo-3-thiophen-2-yl-1H-quinolin-7-yl)amino]hexanal (CID 126563812) is (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methyl-2-oxo-3-thiophen-2-yl-1H-quinolin-7-yl)amino]hexanal.
What is the SMILES notation for (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methyl-2-oxo-3-thiophen-2-yl-1H-quinolin-7-yl)amino]hexanal?
The canonical SMILES for (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methyl-2-oxo-3-thiophen-2-yl-1H-quinolin-7-yl)amino]hexanal is Cc1c(-c2cccs2)c(=O)[nH]c2cc(N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO)ccc12.
What is the InChIKey of (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methyl-2-oxo-3-thiophen-2-yl-1H-quinolin-7-yl)amino]hexanal?
The InChIKey is NNCCSRPPRKYJBM-PDWMJMLSSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-10-12-5-4-11(21-14(8-23)18(26)19(27)15(25)9-24)7-13(12)22-20(28)17(10)16-3-2-6-29-16/h2-8,14-15,18-19,21,24-27H,9H2,1H3,(H,22,28)/t14-,15+,18+,19+/m1/s1.
What are the key properties of (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methyl-2-oxo-3-thiophen-2-yl-1H-quinolin-7-yl)amino]hexanal?
(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methyl-2-oxo-3-thiophen-2-yl-1H-quinolin-7-yl)amino]hexanal has a molecular weight of 418.47 g/mol, XLogP of 0.62, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[(4-methyl-2-oxo-3-thiophen-2-yl-1H-quinolin-7-yl)amino]hexanal is sourced from PubChem (CID 126563812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).