(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(2-thiophen-3-ylpyrimidin-5-yl)methyl]phenyl]-6-ethyloxane-3,4,5-triol

C22H23ClN2O4S — CID 52949970

IUPAC(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(2-thiophen-3-ylpyrimidin-5-yl)methyl]phenyl]-6-ethyloxane-3,4,5-triol
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(-c4ccsc4)nc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H23ClN2O4S/c1-2-17-18(26)19(27)20(28)21(29-17)13-3-4-16(23)15(8-13)7-12-9-24-22(25-10-12)14-5-6-30-11-14/h3-6,8-11,17-21,26-28H,2,7H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyRKINBQSFJNTDGP-ADAARDCZSA-N
MW446.96 g/mol
LogP3.38
Rot. Bonds5

About (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(2-thiophen-3-ylpyrimidin-5-yl)methyl]phenyl]-6-ethyloxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(2-thiophen-3-ylpyrimidin-5-yl)methyl]phenyl]-6-ethyloxane-3,4,5-triol (PubChem CID 52949970) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(2-thiophen-3-ylpyrimidin-5-yl)methyl]phenyl]-6-ethyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(2-thiophen-3-ylpyrimidin-5-yl)methyl]phenyl]-6-ethyloxane-3,4,5-triol
PubChem CID52949970
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(2-thiophen-3-ylpyrimidin-5-yl)methyl]phenyl]-6-ethyloxane-3,4,5-triol
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(-c4ccsc4)nc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H23ClN2O4S/c1-2-17-18(26)19(27)20(28)21(29-17)13-3-4-16(23)15(8-13)7-12-9-24-22(25-10-12)14-5-6-30-11-14/h3-6,8-11,17-21,26-28H,2,7H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyRKINBQSFJNTDGP-ADAARDCZSA-N
XLogP3.38
TPSA95.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(2-thiophen-3-ylpyrimidin-5-yl)methyl]phenyl]-6-ethyloxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[2-(4-fluorophenyl)pyrimidin-5-yl]methyl]phenyl]-6-ethyloxane-3,4,5-triol
CID 52941464
[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 67995538
[6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dimethoxybenzoate
CID 77393869
[6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl prop-2-enyl carbonate
CID 123196042
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
(3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66620067
[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl] pentyl carbonate
CID 54769755
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
(2R,3R,4R,5S,6R)-2-[3-[(3-bromo-4-ethoxyphenyl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134256538
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70857330
2-[4-chloro-3-[(1-ethylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78011483
2-[4-chloro-3-[[4-(C-ethyl-N-methoxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78089441

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(2-thiophen-3-ylpyrimidin-5-yl)methyl]phenyl]-6-ethyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(2-thiophen-3-ylpyrimidin-5-yl)methyl]phenyl]-6-ethyloxane-3,4,5-triol (CID 52949970) is (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(2-thiophen-3-ylpyrimidin-5-yl)methyl]phenyl]-6-ethyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(2-thiophen-3-ylpyrimidin-5-yl)methyl]phenyl]-6-ethyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(2-thiophen-3-ylpyrimidin-5-yl)methyl]phenyl]-6-ethyloxane-3,4,5-triol is CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(-c4ccsc4)nc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(2-thiophen-3-ylpyrimidin-5-yl)methyl]phenyl]-6-ethyloxane-3,4,5-triol?
The InChIKey is RKINBQSFJNTDGP-ADAARDCZSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-2-17-18(26)19(27)20(28)21(29-17)13-3-4-16(23)15(8-13)7-12-9-24-22(25-10-12)14-5-6-30-11-14/h3-6,8-11,17-21,26-28H,2,7H2,1H3/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(2-thiophen-3-ylpyrimidin-5-yl)methyl]phenyl]-6-ethyloxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(2-thiophen-3-ylpyrimidin-5-yl)methyl]phenyl]-6-ethyloxane-3,4,5-triol has a molecular weight of 446.96 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(2-thiophen-3-ylpyrimidin-5-yl)methyl]phenyl]-6-ethyloxane-3,4,5-triol is sourced from PubChem (CID 52949970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).