7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione;3-(2-methoxyphenyl)prop-2-ynoic acid;1-(2-methoxyphenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one

C49H53N5O5S2 — CID 162223781

IUPAC7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione;3-(2-methoxyphenyl)prop-2-ynoic acid;1-(2-methoxyphenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one
SMILESCOc1ccccc1C#CC(=O)CCCCCC(=S)CCc1ccnc2[nH]ccc12.COc1ccccc1C#CC(=O)O.NCCCCC(=S)CCc1ccnc2[nH]ccc12
InChIInChI=1S/C25H26N2O2S.C14H19N3S.C10H8O3/c1-29-24-10-6-5-7-20(24)11-13-21(28)8-3-2-4-9-22(30)14-12-19-15-17-26-25-23(19)16-18-27-25;15-8-2-1-3-12(18)5-4-11-6-9-16-14-13(11)7-10-17-14;1-13-9-5-3-2-4-8(9)6-7-10(11)12/h5-7,10,15-18H,2-4,8-9,12,14H2,1H3,(H,26,27);6-7,9-10H,1-5,8,15H2,(H,16,17);2-5H,1H3,(H,11,12)
InChIKeyZUMBXSDNKKBUTF-UHFFFAOYSA-N
MW856.13 g/mol
LogP9.57
Rot. Bonds18

About 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione;3-(2-methoxyphenyl)prop-2-ynoic acid;1-(2-methoxyphenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one

7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione;3-(2-methoxyphenyl)prop-2-ynoic acid;1-(2-methoxyphenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one (PubChem CID 162223781) has the molecular formula C49H53N5O5S2 and a molecular weight of 856.13 g/mol. Its IUPAC name is 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione;3-(2-methoxyphenyl)prop-2-ynoic acid;1-(2-methoxyphenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one.

Molecular Properties

Compound Name7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione;3-(2-methoxyphenyl)prop-2-ynoic acid;1-(2-methoxyphenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one
PubChem CID162223781
Molecular FormulaC49H53N5O5S2
Molecular Weight856.13 g/mol
Exact Mass855.35
IUPAC Name7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione;3-(2-methoxyphenyl)prop-2-ynoic acid;1-(2-methoxyphenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one
SMILESCOc1ccccc1C#CC(=O)CCCCCC(=S)CCc1ccnc2[nH]ccc12.COc1ccccc1C#CC(=O)O.NCCCCC(=S)CCc1ccnc2[nH]ccc12
InChIInChI=1S/C25H26N2O2S.C14H19N3S.C10H8O3/c1-29-24-10-6-5-7-20(24)11-13-21(28)8-3-2-4-9-22(30)14-12-19-15-17-26-25-23(19)16-18-27-25;15-8-2-1-3-12(18)5-4-11-6-9-16-14-13(11)7-10-17-14;1-13-9-5-3-2-4-8(9)6-7-10(11)12/h5-7,10,15-18H,2-4,8-9,12,14H2,1H3,(H,26,27);6-7,9-10H,1-5,8,15H2,(H,16,17);2-5H,1H3,(H,11,12)
InChIKeyZUMBXSDNKKBUTF-UHFFFAOYSA-N
XLogP9.57
TPSA156.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.13
LogP ≤ 59.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione;3-(2-methoxyphenyl)prop-2-ynoic acid;1-(2-methoxyphenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one?
The IUPAC name of 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione;3-(2-methoxyphenyl)prop-2-ynoic acid;1-(2-methoxyphenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one (CID 162223781) is 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione;3-(2-methoxyphenyl)prop-2-ynoic acid;1-(2-methoxyphenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one.
What is the SMILES notation for 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione;3-(2-methoxyphenyl)prop-2-ynoic acid;1-(2-methoxyphenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one?
The canonical SMILES for 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione;3-(2-methoxyphenyl)prop-2-ynoic acid;1-(2-methoxyphenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one is COc1ccccc1C#CC(=O)CCCCCC(=S)CCc1ccnc2[nH]ccc12.COc1ccccc1C#CC(=O)O.NCCCCC(=S)CCc1ccnc2[nH]ccc12.
What is the InChIKey of 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione;3-(2-methoxyphenyl)prop-2-ynoic acid;1-(2-methoxyphenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one?
The InChIKey is ZUMBXSDNKKBUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S.C14H19N3S.C10H8O3/c1-29-24-10-6-5-7-20(24)11-13-21(28)8-3-2-4-9-22(30)14-12-19-15-17-26-25-23(19)16-18-27-25;15-8-2-1-3-12(18)5-4-11-6-9-16-14-13(11)7-10-17-14;1-13-9-5-3-2-4-8(9)6-7-10(11)12/h5-7,10,15-18H,2-4,8-9,12,14H2,1H3,(H,26,27);6-7,9-10H,1-5,8,15H2,(H,16,17);2-5H,1H3,(H,11,12).
What are the key properties of 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione;3-(2-methoxyphenyl)prop-2-ynoic acid;1-(2-methoxyphenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one?
7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione;3-(2-methoxyphenyl)prop-2-ynoic acid;1-(2-methoxyphenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one has a molecular weight of 856.13 g/mol, XLogP of 9.57, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione;3-(2-methoxyphenyl)prop-2-ynoic acid;1-(2-methoxyphenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one is sourced from PubChem (CID 162223781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).