(E)-2-cyano-N-[(2-morpholin-4-ylsulfanylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

C22H21N5O2S — CID 167242985

IUPAC(E)-2-cyano-N-[(2-morpholin-4-ylsulfanylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESN#C/C(=C\c1c[nH]c2ncccc12)C(=O)NCc1ccccc1SN1CCOCC1
InChIInChI=1S/C22H21N5O2S/c23-13-17(12-18-15-25-21-19(18)5-3-7-24-21)22(28)26-14-16-4-1-2-6-20(16)30-27-8-10-29-11-9-27/h1-7,12,15H,8-11,14H2,(H,24,25)(H,26,28)/b17-12+
InChIKeyQBHMXLNEMJFJPC-SFQUDFHCSA-N
MW419.51 g/mol
LogP3.13
Rot. Bonds6

About (E)-2-cyano-N-[(2-morpholin-4-ylsulfanylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

(E)-2-cyano-N-[(2-morpholin-4-ylsulfanylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (PubChem CID 167242985) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is (E)-2-cyano-N-[(2-morpholin-4-ylsulfanylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(2-morpholin-4-ylsulfanylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
PubChem CID167242985
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name(E)-2-cyano-N-[(2-morpholin-4-ylsulfanylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESN#C/C(=C\c1c[nH]c2ncccc12)C(=O)NCc1ccccc1SN1CCOCC1
InChIInChI=1S/C22H21N5O2S/c23-13-17(12-18-15-25-21-19(18)5-3-7-24-21)22(28)26-14-16-4-1-2-6-20(16)30-27-8-10-29-11-9-27/h1-7,12,15H,8-11,14H2,(H,24,25)(H,26,28)/b17-12+
InChIKeyQBHMXLNEMJFJPC-SFQUDFHCSA-N
XLogP3.13
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-[[2-[(2-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 167239465
(E)-2-cyano-N-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 5427071
(E)-N-[(2-morpholin-4-ylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 42636168
(E)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 119053850
(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
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(E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
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(E)-N-(4-chlorophenyl)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
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N-benzyl-2-cyano-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide
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(E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-quinolin-4-ylprop-2-enamide
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(Z)-3-(5-bromo-1H-indol-3-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(2-morpholin-4-ylsulfanylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(2-morpholin-4-ylsulfanylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (CID 167242985) is (E)-2-cyano-N-[(2-morpholin-4-ylsulfanylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(2-morpholin-4-ylsulfanylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(2-morpholin-4-ylsulfanylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is N#C/C(=C\c1c[nH]c2ncccc12)C(=O)NCc1ccccc1SN1CCOCC1.
What is the InChIKey of (E)-2-cyano-N-[(2-morpholin-4-ylsulfanylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The InChIKey is QBHMXLNEMJFJPC-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H21N5O2S/c23-13-17(12-18-15-25-21-19(18)5-3-7-24-21)22(28)26-14-16-4-1-2-6-20(16)30-27-8-10-29-11-9-27/h1-7,12,15H,8-11,14H2,(H,24,25)(H,26,28)/b17-12+.
What are the key properties of (E)-2-cyano-N-[(2-morpholin-4-ylsulfanylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
(E)-2-cyano-N-[(2-morpholin-4-ylsulfanylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide has a molecular weight of 419.51 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(2-morpholin-4-ylsulfanylphenyl)methyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 167242985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).