2-[4-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[3-[4-(3-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]morpholine

C39H31ClN6O2S2 — CID 134443565

IUPAC2-[4-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[3-[4-(3-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]morpholine
SMILESCOc1ccccc1-c1c[nH]c2ncc(C3CN(c4ncccc4-c4c[nH]c5nccc(-c6sccc6C)c45)CCO3)c(-c3ccc(Cl)s3)c12
InChIInChI=1S/C39H31ClN6O2S2/c1-22-12-17-49-36(22)25-11-14-41-37-33(25)27(19-43-37)24-7-5-13-42-39(24)46-15-16-48-30(21-46)28-20-45-38-35(34(28)31-9-10-32(40)50-31)26(18-44-38)23-6-3-4-8-29(23)47-2/h3-14,17-20,30H,15-16,21H2,1-2H3,(H,41,43)(H,44,45)
InChIKeyQWSLKPDATYGMKO-UHFFFAOYSA-N
MW715.30 g/mol
LogP10.17
Rot. Bonds7

About 2-[4-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[3-[4-(3-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]morpholine

2-[4-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[3-[4-(3-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]morpholine (PubChem CID 134443565) has the molecular formula C39H31ClN6O2S2 and a molecular weight of 715.30 g/mol. Its IUPAC name is 2-[4-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[3-[4-(3-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]morpholine.

Molecular Properties

Compound Name2-[4-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[3-[4-(3-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]morpholine
PubChem CID134443565
Molecular FormulaC39H31ClN6O2S2
Molecular Weight715.30 g/mol
Exact Mass714.16
IUPAC Name2-[4-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[3-[4-(3-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]morpholine
SMILESCOc1ccccc1-c1c[nH]c2ncc(C3CN(c4ncccc4-c4c[nH]c5nccc(-c6sccc6C)c45)CCO3)c(-c3ccc(Cl)s3)c12
InChIInChI=1S/C39H31ClN6O2S2/c1-22-12-17-49-36(22)25-11-14-41-37-33(25)27(19-43-37)24-7-5-13-42-39(24)46-15-16-48-30(21-46)28-20-45-38-35(34(28)31-9-10-32(40)50-31)26(18-44-38)23-6-3-4-8-29(23)47-2/h3-14,17-20,30H,15-16,21H2,1-2H3,(H,41,43)(H,44,45)
InChIKeyQWSLKPDATYGMKO-UHFFFAOYSA-N
XLogP10.17
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.30
LogP ≤ 510.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[3-[4-(3-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[3-[4-(3-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]morpholine?
The IUPAC name of 2-[4-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[3-[4-(3-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]morpholine (CID 134443565) is 2-[4-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[3-[4-(3-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]morpholine.
What is the SMILES notation for 2-[4-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[3-[4-(3-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]morpholine?
The canonical SMILES for 2-[4-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[3-[4-(3-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]morpholine is COc1ccccc1-c1c[nH]c2ncc(C3CN(c4ncccc4-c4c[nH]c5nccc(-c6sccc6C)c45)CCO3)c(-c3ccc(Cl)s3)c12.
What is the InChIKey of 2-[4-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[3-[4-(3-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]morpholine?
The InChIKey is QWSLKPDATYGMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31ClN6O2S2/c1-22-12-17-49-36(22)25-11-14-41-37-33(25)27(19-43-37)24-7-5-13-42-39(24)46-15-16-48-30(21-46)28-20-45-38-35(34(28)31-9-10-32(40)50-31)26(18-44-38)23-6-3-4-8-29(23)47-2/h3-14,17-20,30H,15-16,21H2,1-2H3,(H,41,43)(H,44,45).
What are the key properties of 2-[4-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[3-[4-(3-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]morpholine?
2-[4-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[3-[4-(3-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]morpholine has a molecular weight of 715.30 g/mol, XLogP of 10.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chlorothiophen-2-yl)-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-[3-[4-(3-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]morpholine is sourced from PubChem (CID 134443565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).