(2S,3S,4R,5R)-2-[(1R)-5-chloro-1,3-dihydro-2-benzothiophen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C19H18ClN3O3S — CID 139488576

IUPAC(2S,3S,4R,5R)-2-[(1R)-5-chloro-1,3-dihydro-2-benzothiophen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2SCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H18ClN3O3S/c1-9-12-4-5-23(18(12)22-8-21-9)19-15(25)14(24)16(26-19)17-13-3-2-11(20)6-10(13)7-27-17/h2-6,8,14-17,19,24-25H,7H2,1H3/t14-,15+,16-,17+,19+/m0/s1
InChIKeyQOENSCBBWPUHTL-HTBDUDNFSA-N
MW403.89 g/mol
LogP3.00
Rot. Bonds2

About (2S,3S,4R,5R)-2-[(1R)-5-chloro-1,3-dihydro-2-benzothiophen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2S,3S,4R,5R)-2-[(1R)-5-chloro-1,3-dihydro-2-benzothiophen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 139488576) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[(1R)-5-chloro-1,3-dihydro-2-benzothiophen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[(1R)-5-chloro-1,3-dihydro-2-benzothiophen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID139488576
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name(2S,3S,4R,5R)-2-[(1R)-5-chloro-1,3-dihydro-2-benzothiophen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2SCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H18ClN3O3S/c1-9-12-4-5-23(18(12)22-8-21-9)19-15(25)14(24)16(26-19)17-13-3-2-11(20)6-10(13)7-27-17/h2-6,8,14-17,19,24-25H,7H2,1H3/t14-,15+,16-,17+,19+/m0/s1
InChIKeyQOENSCBBWPUHTL-HTBDUDNFSA-N
XLogP3.00
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S,4R,5R)-2-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139488438
(2S,3S,4R,5R)-2-[(4R)-7-chloro-4H-1,3-benzodioxin-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139488585
(2S,3S,4R,5R)-2-[(1R)-5-chloro-3,3-dimethyl-1H-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139488434
(2S,3S,4R,5R)-2-[(1R)-8-chloro-3,3-difluoro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-4-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
CID 155311125
(2S,3S,4R,5R)-2-[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139488492
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)oxolane-3,4-diol
CID 175493243
(2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496932
(1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 139488394
(3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol
CID 165062759
(1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-1,4-dihydroisochromen-3-one
CID 139488637
7-[(3aR,4R,6R,6aR)-6-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol
CID 159824173
(3R)-3-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-3H-2-benzofuran-1-one
CID 165024101

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[(1R)-5-chloro-1,3-dihydro-2-benzothiophen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-[(1R)-5-chloro-1,3-dihydro-2-benzothiophen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 139488576) is (2S,3S,4R,5R)-2-[(1R)-5-chloro-1,3-dihydro-2-benzothiophen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-[(1R)-5-chloro-1,3-dihydro-2-benzothiophen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-[(1R)-5-chloro-1,3-dihydro-2-benzothiophen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2SCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-[(1R)-5-chloro-1,3-dihydro-2-benzothiophen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is QOENSCBBWPUHTL-HTBDUDNFSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-9-12-4-5-23(18(12)22-8-21-9)19-15(25)14(24)16(26-19)17-13-3-2-11(20)6-10(13)7-27-17/h2-6,8,14-17,19,24-25H,7H2,1H3/t14-,15+,16-,17+,19+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-[(1R)-5-chloro-1,3-dihydro-2-benzothiophen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2S,3S,4R,5R)-2-[(1R)-5-chloro-1,3-dihydro-2-benzothiophen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 403.89 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[(1R)-5-chloro-1,3-dihydro-2-benzothiophen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 139488576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).