(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-4-chloro-2-ethyl-2-(hydroxymethyl)oxolan-3-ol

C14H17ClN2O3S — CID 118683798

IUPAC(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-4-chloro-2-ethyl-2-(hydroxymethyl)oxolan-3-ol
SMILESCC[C@]1(CO)O[C@@H](c2csc3c(N)ccnc23)[C@H](Cl)[C@@H]1O
InChIInChI=1S/C14H17ClN2O3S/c1-2-14(6-18)13(19)9(15)11(20-14)7-5-21-12-8(16)3-4-17-10(7)12/h3-5,9,11,13,18-19H,2,6H2,1H3,(H2,16,17)/t9-,11-,13-,14+/m0/s1
InChIKeyLFCRDNCTOJJJEI-DTCNJJKHSA-N
MW328.82 g/mol
LogP2.06
Rot. Bonds3

About (2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-4-chloro-2-ethyl-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-4-chloro-2-ethyl-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 118683798) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-4-chloro-2-ethyl-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-4-chloro-2-ethyl-2-(hydroxymethyl)oxolan-3-ol
PubChem CID118683798
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-4-chloro-2-ethyl-2-(hydroxymethyl)oxolan-3-ol
SMILESCC[C@]1(CO)O[C@@H](c2csc3c(N)ccnc23)[C@H](Cl)[C@@H]1O
InChIInChI=1S/C14H17ClN2O3S/c1-2-14(6-18)13(19)9(15)11(20-14)7-5-21-12-8(16)3-4-17-10(7)12/h3-5,9,11,13,18-19H,2,6H2,1H3,(H2,16,17)/t9-,11-,13-,14+/m0/s1
InChIKeyLFCRDNCTOJJJEI-DTCNJJKHSA-N
XLogP2.06
TPSA88.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-4-chloro-2-ethyl-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-4-chloro-2-ethyl-2-(hydroxymethyl)oxolan-3-ol (CID 118683798) is (2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-4-chloro-2-ethyl-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-4-chloro-2-ethyl-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-4-chloro-2-ethyl-2-(hydroxymethyl)oxolan-3-ol is CC[C@]1(CO)O[C@@H](c2csc3c(N)ccnc23)[C@H](Cl)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-4-chloro-2-ethyl-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is LFCRDNCTOJJJEI-DTCNJJKHSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-2-14(6-18)13(19)9(15)11(20-14)7-5-21-12-8(16)3-4-17-10(7)12/h3-5,9,11,13,18-19H,2,6H2,1H3,(H2,16,17)/t9-,11-,13-,14+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-4-chloro-2-ethyl-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-4-chloro-2-ethyl-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 328.82 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-(7-aminothieno[3,2-b]pyridin-3-yl)-4-chloro-2-ethyl-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 118683798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).