5-[6-chloro-3-(5-chloro-2-pyridinyl)-4-oxoquinazolin-2-yl]-N-methyl-N-propylthiophene-3-carboximidamide

C22H19Cl2N5OS — CID 10183796

IUPAC5-[6-chloro-3-(5-chloro-2-pyridinyl)-4-oxoquinazolin-2-yl]-N-methyl-N-propylthiophene-3-carboximidamide
SMILES[H]/N=C(/c1csc(-c2nc3ccc(Cl)cc3c(=O)n2-c2ccc(Cl)cn2)c1)N(C)CCC
InChIInChI=1S/C22H19Cl2N5OS/c1-3-8-28(2)20(25)13-9-18(31-12-13)21-27-17-6-4-14(23)10-16(17)22(30)29(21)19-7-5-15(24)11-26-19/h4-7,9-12,25H,3,8H2,1-2H3/b25-20-
InChIKeyNTEABQIDHGFQSH-QQTULTPQSA-N
MW472.40 g/mol
LogP5.48
Rot. Bonds5

About 5-[6-chloro-3-(5-chloro-2-pyridinyl)-4-oxoquinazolin-2-yl]-N-methyl-N-propylthiophene-3-carboximidamide

5-[6-chloro-3-(5-chloro-2-pyridinyl)-4-oxoquinazolin-2-yl]-N-methyl-N-propylthiophene-3-carboximidamide (PubChem CID 10183796) has the molecular formula C22H19Cl2N5OS and a molecular weight of 472.40 g/mol. Its IUPAC name is 5-[6-chloro-3-(5-chloro-2-pyridinyl)-4-oxoquinazolin-2-yl]-N-methyl-N-propylthiophene-3-carboximidamide.

Molecular Properties

Compound Name5-[6-chloro-3-(5-chloro-2-pyridinyl)-4-oxoquinazolin-2-yl]-N-methyl-N-propylthiophene-3-carboximidamide
PubChem CID10183796
Molecular FormulaC22H19Cl2N5OS
Molecular Weight472.40 g/mol
Exact Mass471.07
IUPAC Name5-[6-chloro-3-(5-chloro-2-pyridinyl)-4-oxoquinazolin-2-yl]-N-methyl-N-propylthiophene-3-carboximidamide
SMILES[H]/N=C(/c1csc(-c2nc3ccc(Cl)cc3c(=O)n2-c2ccc(Cl)cn2)c1)N(C)CCC
InChIInChI=1S/C22H19Cl2N5OS/c1-3-8-28(2)20(25)13-9-18(31-12-13)21-27-17-6-4-14(23)10-16(17)22(30)29(21)19-7-5-15(24)11-26-19/h4-7,9-12,25H,3,8H2,1-2H3/b25-20-
InChIKeyNTEABQIDHGFQSH-QQTULTPQSA-N
XLogP5.48
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.40
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-3-(5-chloro-2-pyridinyl)-4-oxoquinazolin-2-yl]-N-methyl-N-propylthiophene-3-carboximidamide?
The IUPAC name of 5-[6-chloro-3-(5-chloro-2-pyridinyl)-4-oxoquinazolin-2-yl]-N-methyl-N-propylthiophene-3-carboximidamide (CID 10183796) is 5-[6-chloro-3-(5-chloro-2-pyridinyl)-4-oxoquinazolin-2-yl]-N-methyl-N-propylthiophene-3-carboximidamide.
What is the SMILES notation for 5-[6-chloro-3-(5-chloro-2-pyridinyl)-4-oxoquinazolin-2-yl]-N-methyl-N-propylthiophene-3-carboximidamide?
The canonical SMILES for 5-[6-chloro-3-(5-chloro-2-pyridinyl)-4-oxoquinazolin-2-yl]-N-methyl-N-propylthiophene-3-carboximidamide is [H]/N=C(/c1csc(-c2nc3ccc(Cl)cc3c(=O)n2-c2ccc(Cl)cn2)c1)N(C)CCC.
What is the InChIKey of 5-[6-chloro-3-(5-chloro-2-pyridinyl)-4-oxoquinazolin-2-yl]-N-methyl-N-propylthiophene-3-carboximidamide?
The InChIKey is NTEABQIDHGFQSH-QQTULTPQSA-N. The full InChI is InChI=1S/C22H19Cl2N5OS/c1-3-8-28(2)20(25)13-9-18(31-12-13)21-27-17-6-4-14(23)10-16(17)22(30)29(21)19-7-5-15(24)11-26-19/h4-7,9-12,25H,3,8H2,1-2H3/b25-20-.
What are the key properties of 5-[6-chloro-3-(5-chloro-2-pyridinyl)-4-oxoquinazolin-2-yl]-N-methyl-N-propylthiophene-3-carboximidamide?
5-[6-chloro-3-(5-chloro-2-pyridinyl)-4-oxoquinazolin-2-yl]-N-methyl-N-propylthiophene-3-carboximidamide has a molecular weight of 472.40 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-3-(5-chloro-2-pyridinyl)-4-oxoquinazolin-2-yl]-N-methyl-N-propylthiophene-3-carboximidamide is sourced from PubChem (CID 10183796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).