4-[5-bromo-4-[[(2Z,4Z)-1,3-difluorohexa-2,4-dien-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide

C17H15BrF2N4O2S — CID 136950005

IUPAC4-[5-bromo-4-[[(2Z,4Z)-1,3-difluorohexa-2,4-dien-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
SMILES[H]/N=C(\c1csc(C(N)=O)c1)c1c(N/C(CF)=C(F)/C=C\C)c(Br)c[nH]c1=O
InChIInChI=1S/C17H15BrF2N4O2S/c1-2-3-10(20)11(5-19)24-15-9(18)6-23-17(26)13(15)14(21)8-4-12(16(22)25)27-7-8/h2-4,6-7,21H,5H2,1H3,(H2,22,25)(H2,23,24,26)/b3-2-,11-10-,21-14+
InChIKeyPFDBUMONRYCQQS-UCYUOHDCSA-N
MW457.30 g/mol
LogP3.85
Rot. Bonds7

About 4-[5-bromo-4-[[(2Z,4Z)-1,3-difluorohexa-2,4-dien-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide

4-[5-bromo-4-[[(2Z,4Z)-1,3-difluorohexa-2,4-dien-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide (PubChem CID 136950005) has the molecular formula C17H15BrF2N4O2S and a molecular weight of 457.30 g/mol. Its IUPAC name is 4-[5-bromo-4-[[(2Z,4Z)-1,3-difluorohexa-2,4-dien-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[5-bromo-4-[[(2Z,4Z)-1,3-difluorohexa-2,4-dien-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
PubChem CID136950005
Molecular FormulaC17H15BrF2N4O2S
Molecular Weight457.30 g/mol
Exact Mass456.01
IUPAC Name4-[5-bromo-4-[[(2Z,4Z)-1,3-difluorohexa-2,4-dien-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
SMILES[H]/N=C(\c1csc(C(N)=O)c1)c1c(N/C(CF)=C(F)/C=C\C)c(Br)c[nH]c1=O
InChIInChI=1S/C17H15BrF2N4O2S/c1-2-3-10(20)11(5-19)24-15-9(18)6-23-17(26)13(15)14(21)8-4-12(16(22)25)27-7-8/h2-4,6-7,21H,5H2,1H3,(H2,22,25)(H2,23,24,26)/b3-2-,11-10-,21-14+
InChIKeyPFDBUMONRYCQQS-UCYUOHDCSA-N
XLogP3.85
TPSA111.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.30
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-4-[[(2Z,4Z)-1,3-difluorohexa-2,4-dien-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide?
The IUPAC name of 4-[5-bromo-4-[[(2Z,4Z)-1,3-difluorohexa-2,4-dien-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide (CID 136950005) is 4-[5-bromo-4-[[(2Z,4Z)-1,3-difluorohexa-2,4-dien-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[5-bromo-4-[[(2Z,4Z)-1,3-difluorohexa-2,4-dien-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide?
The canonical SMILES for 4-[5-bromo-4-[[(2Z,4Z)-1,3-difluorohexa-2,4-dien-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide is [H]/N=C(\c1csc(C(N)=O)c1)c1c(N/C(CF)=C(F)/C=C\C)c(Br)c[nH]c1=O.
What is the InChIKey of 4-[5-bromo-4-[[(2Z,4Z)-1,3-difluorohexa-2,4-dien-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide?
The InChIKey is PFDBUMONRYCQQS-UCYUOHDCSA-N. The full InChI is InChI=1S/C17H15BrF2N4O2S/c1-2-3-10(20)11(5-19)24-15-9(18)6-23-17(26)13(15)14(21)8-4-12(16(22)25)27-7-8/h2-4,6-7,21H,5H2,1H3,(H2,22,25)(H2,23,24,26)/b3-2-,11-10-,21-14+.
What are the key properties of 4-[5-bromo-4-[[(2Z,4Z)-1,3-difluorohexa-2,4-dien-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide?
4-[5-bromo-4-[[(2Z,4Z)-1,3-difluorohexa-2,4-dien-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide has a molecular weight of 457.30 g/mol, XLogP of 3.85, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-4-[[(2Z,4Z)-1,3-difluorohexa-2,4-dien-2-yl]amino]-2-oxo-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide is sourced from PubChem (CID 136950005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).