1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;N,N-diethylethanamine;4-methoxybut-2-ynoic acid;4-methoxy-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

C61H84N7O11P3S2 — CID 157454475

IUPAC1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;N,N-diethylethanamine;4-methoxybut-2-ynoic acid;4-methoxy-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
SMILESCCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.COCC#CC(=O)Nc1cccc(CCC(=S)CCc2ccnc3[nH]ccc23)c1.COCC#CC(=O)O.Nc1cccc(CCC(=S)CCc2ccnc3[nH]ccc23)c1
InChIInChI=1S/C23H23N3O2S.C18H19N3S.C9H21O6P3.C6H15N.C5H6O3/c1-28-15-3-6-22(27)26-19-5-2-4-17(16-19)7-9-20(29)10-8-18-11-13-24-23-21(18)12-14-25-23;19-15-3-1-2-13(12-15)4-6-16(22)7-5-14-8-10-20-18-17(14)9-11-21-18;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;1-4-7(5-2)6-3;1-8-4-2-3-5(6)7/h2,4-5,11-14,16H,7-10,15H2,1H3,(H,24,25)(H,26,27);1-3,8-12H,4-7,19H2,(H,20,21);4-9H2,1-3H3;4-6H2,1-3H3;4H2,1H3,(H,6,7)
InChIKeyBTENCRVGBVZPPL-UHFFFAOYSA-N
MW1248.44 g/mol
LogP14.09
Rot. Bonds24

About 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;N,N-diethylethanamine;4-methoxybut-2-ynoic acid;4-methoxy-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;N,N-diethylethanamine;4-methoxybut-2-ynoic acid;4-methoxy-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (PubChem CID 157454475) has the molecular formula C61H84N7O11P3S2 and a molecular weight of 1248.44 g/mol. Its IUPAC name is 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;N,N-diethylethanamine;4-methoxybut-2-ynoic acid;4-methoxy-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.

Molecular Properties

Compound Name1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;N,N-diethylethanamine;4-methoxybut-2-ynoic acid;4-methoxy-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
PubChem CID157454475
Molecular FormulaC61H84N7O11P3S2
Molecular Weight1248.44 g/mol
Exact Mass1247.49
IUPAC Name1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;N,N-diethylethanamine;4-methoxybut-2-ynoic acid;4-methoxy-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
SMILESCCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.COCC#CC(=O)Nc1cccc(CCC(=S)CCc2ccnc3[nH]ccc23)c1.COCC#CC(=O)O.Nc1cccc(CCC(=S)CCc2ccnc3[nH]ccc23)c1
InChIInChI=1S/C23H23N3O2S.C18H19N3S.C9H21O6P3.C6H15N.C5H6O3/c1-28-15-3-6-22(27)26-19-5-2-4-17(16-19)7-9-20(29)10-8-18-11-13-24-23-21(18)12-14-25-23;19-15-3-1-2-13(12-15)4-6-16(22)7-5-14-8-10-20-18-17(14)9-11-21-18;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;1-4-7(5-2)6-3;1-8-4-2-3-5(6)7/h2,4-5,11-14,16H,7-10,15H2,1H3,(H,24,25)(H,26,27);1-3,8-12H,4-7,19H2,(H,20,21);4-9H2,1-3H3;4-6H2,1-3H3;4H2,1H3,(H,6,7)
InChIKeyBTENCRVGBVZPPL-UHFFFAOYSA-N
XLogP14.09
TPSA250.38 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001248.44
LogP ≤ 514.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;N,N-diethylethanamine;4-methoxybut-2-ynoic acid;4-methoxy-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;N,N-diethylethanamine;4-methoxybut-2-ynoic acid;4-methoxy-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
The IUPAC name of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;N,N-diethylethanamine;4-methoxybut-2-ynoic acid;4-methoxy-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (CID 157454475) is 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;N,N-diethylethanamine;4-methoxybut-2-ynoic acid;4-methoxy-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.
What is the SMILES notation for 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;N,N-diethylethanamine;4-methoxybut-2-ynoic acid;4-methoxy-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
The canonical SMILES for 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;N,N-diethylethanamine;4-methoxybut-2-ynoic acid;4-methoxy-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.COCC#CC(=O)Nc1cccc(CCC(=S)CCc2ccnc3[nH]ccc23)c1.COCC#CC(=O)O.Nc1cccc(CCC(=S)CCc2ccnc3[nH]ccc23)c1.
What is the InChIKey of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;N,N-diethylethanamine;4-methoxybut-2-ynoic acid;4-methoxy-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
The InChIKey is BTENCRVGBVZPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S.C18H19N3S.C9H21O6P3.C6H15N.C5H6O3/c1-28-15-3-6-22(27)26-19-5-2-4-17(16-19)7-9-20(29)10-8-18-11-13-24-23-21(18)12-14-25-23;19-15-3-1-2-13(12-15)4-6-16(22)7-5-14-8-10-20-18-17(14)9-11-21-18;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;1-4-7(5-2)6-3;1-8-4-2-3-5(6)7/h2,4-5,11-14,16H,7-10,15H2,1H3,(H,24,25)(H,26,27);1-3,8-12H,4-7,19H2,(H,20,21);4-9H2,1-3H3;4-6H2,1-3H3;4H2,1H3,(H,6,7).
What are the key properties of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;N,N-diethylethanamine;4-methoxybut-2-ynoic acid;4-methoxy-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;N,N-diethylethanamine;4-methoxybut-2-ynoic acid;4-methoxy-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide has a molecular weight of 1248.44 g/mol, XLogP of 14.09, 24 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;N,N-diethylethanamine;4-methoxybut-2-ynoic acid;4-methoxy-N-[3-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is sourced from PubChem (CID 157454475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).