(2S)-5-[2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]pent-4-yne-1,2-diol

C23H24ClN3O2S2 — CID 170644958

IUPAC(2S)-5-[2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]pent-4-yne-1,2-diol
SMILESN[C@H]1CC=CC[C@@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1C#CC[C@H](O)CO
InChIInChI=1S/C23H24ClN3O2S2/c24-20-11-19(26-12-15-6-4-10-30-15)23-21(27-20)17(8-3-5-14(29)13-28)22(31-23)16-7-1-2-9-18(16)25/h1-2,4,6,10-11,14,16,18,28-29H,5,7,9,12-13,25H2,(H,26,27)/t14-,16-,18-/m0/s1
InChIKeyUDACBCPOXVFOLA-ZVZYQTTQSA-N
MW474.05 g/mol
LogP4.48
Rot. Bonds6

About (2S)-5-[2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]pent-4-yne-1,2-diol

(2S)-5-[2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]pent-4-yne-1,2-diol (PubChem CID 170644958) has the molecular formula C23H24ClN3O2S2 and a molecular weight of 474.05 g/mol. Its IUPAC name is (2S)-5-[2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]pent-4-yne-1,2-diol.

Molecular Properties

Compound Name(2S)-5-[2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]pent-4-yne-1,2-diol
PubChem CID170644958
Molecular FormulaC23H24ClN3O2S2
Molecular Weight474.05 g/mol
Exact Mass473.10
IUPAC Name(2S)-5-[2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]pent-4-yne-1,2-diol
SMILESN[C@H]1CC=CC[C@@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1C#CC[C@H](O)CO
InChIInChI=1S/C23H24ClN3O2S2/c24-20-11-19(26-12-15-6-4-10-30-15)23-21(27-20)17(8-3-5-14(29)13-28)22(31-23)16-7-1-2-9-18(16)25/h1-2,4,6,10-11,14,16,18,28-29H,5,7,9,12-13,25H2,(H,26,27)/t14-,16-,18-/m0/s1
InChIKeyUDACBCPOXVFOLA-ZVZYQTTQSA-N
XLogP4.48
TPSA91.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.05
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,5S,6R)-6-amino-5-[3,5-dichloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-ol
CID 170644390
2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170643799
2-[(1R,2R)-2-aminocyclohexyl]-5-chloro-3-prop-1-ynyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid
CID 175972039
4-[2-[(2S,3S)-3-aminooxan-2-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]but-3-yn-1-ol;2,2,2-trifluoroacetic acid
CID 175971894
2-[(1R,2R)-2-aminocyclopentyl]-3,5-dichloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644885
(1R,5S,6R)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-ol
CID 170644600
6-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-2,7-dichloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
CID 170643685
2-[(1R,2R)-2-aminocyclohexyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170643905
2-[(1R,2S)-2-aminocyclohexyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644511
(1R,2R,3S)-2-amino-3-[3,5-dichloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohexan-1-ol
CID 170644733
2-[(1R,2S)-2-aminocycloheptyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170643902
2-[(1S,5R,6S)-6-amino-5-methylcyclohex-3-en-1-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644833

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]pent-4-yne-1,2-diol?
The IUPAC name of (2S)-5-[2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]pent-4-yne-1,2-diol (CID 170644958) is (2S)-5-[2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]pent-4-yne-1,2-diol.
What is the SMILES notation for (2S)-5-[2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]pent-4-yne-1,2-diol?
The canonical SMILES for (2S)-5-[2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]pent-4-yne-1,2-diol is N[C@H]1CC=CC[C@@H]1c1sc2c(NCc3cccs3)cc(Cl)nc2c1C#CC[C@H](O)CO.
What is the InChIKey of (2S)-5-[2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]pent-4-yne-1,2-diol?
The InChIKey is UDACBCPOXVFOLA-ZVZYQTTQSA-N. The full InChI is InChI=1S/C23H24ClN3O2S2/c24-20-11-19(26-12-15-6-4-10-30-15)23-21(27-20)17(8-3-5-14(29)13-28)22(31-23)16-7-1-2-9-18(16)25/h1-2,4,6,10-11,14,16,18,28-29H,5,7,9,12-13,25H2,(H,26,27)/t14-,16-,18-/m0/s1.
What are the key properties of (2S)-5-[2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]pent-4-yne-1,2-diol?
(2S)-5-[2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]pent-4-yne-1,2-diol has a molecular weight of 474.05 g/mol, XLogP of 4.48, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[2-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]pent-4-yne-1,2-diol is sourced from PubChem (CID 170644958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).