3-amino-N-cyclohexa-1,3-dien-1-yl-N-[(Z)-4-hydroxybut-2-enyl]-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxamide;prop-1-yne

C26H26N4O2S — CID 157393893

IUPAC3-amino-N-cyclohexa-1,3-dien-1-yl-N-[(Z)-4-hydroxybut-2-enyl]-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxamide;prop-1-yne
SMILESC#CC.Nc1c(C(=O)N(C/C=C\CO)C2=CC=CCC2)sc2nc(-c3cccnc3)ccc12
InChIInChI=1S/C23H22N4O2S.C3H4/c24-20-18-10-11-19(16-7-6-12-25-15-16)26-22(18)30-21(20)23(29)27(13-4-5-14-28)17-8-2-1-3-9-17;1-3-2/h1-2,4-8,10-12,15,28H,3,9,13-14,24H2;1H,2H3/b5-4-;
InChIKeyBMIMVMUPYPAPEA-MKWAYWHRSA-N
MW458.59 g/mol
LogP4.80
Rot. Bonds6

About 3-amino-N-cyclohexa-1,3-dien-1-yl-N-[(Z)-4-hydroxybut-2-enyl]-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxamide;prop-1-yne

3-amino-N-cyclohexa-1,3-dien-1-yl-N-[(Z)-4-hydroxybut-2-enyl]-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxamide;prop-1-yne (PubChem CID 157393893) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 3-amino-N-cyclohexa-1,3-dien-1-yl-N-[(Z)-4-hydroxybut-2-enyl]-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxamide;prop-1-yne.

Molecular Properties

Compound Name3-amino-N-cyclohexa-1,3-dien-1-yl-N-[(Z)-4-hydroxybut-2-enyl]-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxamide;prop-1-yne
PubChem CID157393893
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name3-amino-N-cyclohexa-1,3-dien-1-yl-N-[(Z)-4-hydroxybut-2-enyl]-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxamide;prop-1-yne
SMILESC#CC.Nc1c(C(=O)N(C/C=C\CO)C2=CC=CCC2)sc2nc(-c3cccnc3)ccc12
InChIInChI=1S/C23H22N4O2S.C3H4/c24-20-18-10-11-19(16-7-6-12-25-15-16)26-22(18)30-21(20)23(29)27(13-4-5-14-28)17-8-2-1-3-9-17;1-3-2/h1-2,4-8,10-12,15,28H,3,9,13-14,24H2;1H,2H3/b5-4-;
InChIKeyBMIMVMUPYPAPEA-MKWAYWHRSA-N
XLogP4.80
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-cyclohexa-1,3-dien-1-yl-N-[(Z)-4-hydroxybut-2-enyl]-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxamide;prop-1-yne?
The IUPAC name of 3-amino-N-cyclohexa-1,3-dien-1-yl-N-[(Z)-4-hydroxybut-2-enyl]-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxamide;prop-1-yne (CID 157393893) is 3-amino-N-cyclohexa-1,3-dien-1-yl-N-[(Z)-4-hydroxybut-2-enyl]-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxamide;prop-1-yne.
What is the SMILES notation for 3-amino-N-cyclohexa-1,3-dien-1-yl-N-[(Z)-4-hydroxybut-2-enyl]-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxamide;prop-1-yne?
The canonical SMILES for 3-amino-N-cyclohexa-1,3-dien-1-yl-N-[(Z)-4-hydroxybut-2-enyl]-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxamide;prop-1-yne is C#CC.Nc1c(C(=O)N(C/C=C\CO)C2=CC=CCC2)sc2nc(-c3cccnc3)ccc12.
What is the InChIKey of 3-amino-N-cyclohexa-1,3-dien-1-yl-N-[(Z)-4-hydroxybut-2-enyl]-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxamide;prop-1-yne?
The InChIKey is BMIMVMUPYPAPEA-MKWAYWHRSA-N. The full InChI is InChI=1S/C23H22N4O2S.C3H4/c24-20-18-10-11-19(16-7-6-12-25-15-16)26-22(18)30-21(20)23(29)27(13-4-5-14-28)17-8-2-1-3-9-17;1-3-2/h1-2,4-8,10-12,15,28H,3,9,13-14,24H2;1H,2H3/b5-4-;.
What are the key properties of 3-amino-N-cyclohexa-1,3-dien-1-yl-N-[(Z)-4-hydroxybut-2-enyl]-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxamide;prop-1-yne?
3-amino-N-cyclohexa-1,3-dien-1-yl-N-[(Z)-4-hydroxybut-2-enyl]-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxamide;prop-1-yne has a molecular weight of 458.59 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-cyclohexa-1,3-dien-1-yl-N-[(Z)-4-hydroxybut-2-enyl]-6-pyridin-3-ylthieno[2,3-b]pyridine-2-carboxamide;prop-1-yne is sourced from PubChem (CID 157393893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).