methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate

C28H30N4O5S2 — CID 59239731

IUPACmethyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1
InChIInChI=1S/C28H30N4O5S2/c1-36-28(33)27-30-25(18-38-27)24-17-32(39(34,35)22-5-3-2-4-6-22)26-23(24)15-20(16-29-26)19-7-9-21(10-8-19)31-11-13-37-14-12-31/h2-6,15-19,21H,7-14H2,1H3
InChIKeyRFQPARHHQZBTNL-UHFFFAOYSA-N
MW566.71 g/mol
LogP4.54
Rot. Bonds6

About methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate

methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate (PubChem CID 59239731) has the molecular formula C28H30N4O5S2 and a molecular weight of 566.71 g/mol. Its IUPAC name is methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
PubChem CID59239731
Molecular FormulaC28H30N4O5S2
Molecular Weight566.71 g/mol
Exact Mass566.17
IUPAC Namemethyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1
InChIInChI=1S/C28H30N4O5S2/c1-36-28(33)27-30-25(18-38-27)24-17-32(39(34,35)22-5-3-2-4-6-22)26-23(24)15-20(16-29-26)19-7-9-21(10-8-19)31-11-13-37-14-12-31/h2-6,15-19,21H,7-14H2,1H3
InChIKeyRFQPARHHQZBTNL-UHFFFAOYSA-N
XLogP4.54
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.71
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate (CID 59239731) is methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate is COC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1.
What is the InChIKey of methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is RFQPARHHQZBTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S2/c1-36-28(33)27-30-25(18-38-27)24-17-32(39(34,35)22-5-3-2-4-6-22)26-23(24)15-20(16-29-26)19-7-9-21(10-8-19)31-11-13-37-14-12-31/h2-6,15-19,21H,7-14H2,1H3.
What are the key properties of methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 566.71 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(benzenesulfonyl)-5-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 59239731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).