2-[(6-methoxy-2-pyridin-3-yl-1,2-dihydroquinazolin-4-yl)amino]-N-(thiophen-2-ylmethyl)benzamide

C26H23N5O2S — CID 122494223

IUPAC2-[(6-methoxy-2-pyridin-3-yl-1,2-dihydroquinazolin-4-yl)amino]-N-(thiophen-2-ylmethyl)benzamide
SMILESCOc1ccc2c(c1)C(Nc1ccccc1C(=O)NCc1cccs1)=NC(c1cccnc1)N2
InChIInChI=1S/C26H23N5O2S/c1-33-18-10-11-23-21(14-18)25(31-24(29-23)17-6-4-12-27-15-17)30-22-9-3-2-8-20(22)26(32)28-16-19-7-5-13-34-19/h2-15,24,29H,16H2,1H3,(H,28,32)(H,30,31)
InChIKeyAHYNJZIHXCXOSC-UHFFFAOYSA-N
MW469.57 g/mol
LogP5.06
Rot. Bonds6

About 2-[(6-methoxy-2-pyridin-3-yl-1,2-dihydroquinazolin-4-yl)amino]-N-(thiophen-2-ylmethyl)benzamide

2-[(6-methoxy-2-pyridin-3-yl-1,2-dihydroquinazolin-4-yl)amino]-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 122494223) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[(6-methoxy-2-pyridin-3-yl-1,2-dihydroquinazolin-4-yl)amino]-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[(6-methoxy-2-pyridin-3-yl-1,2-dihydroquinazolin-4-yl)amino]-N-(thiophen-2-ylmethyl)benzamide
PubChem CID122494223
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC Name2-[(6-methoxy-2-pyridin-3-yl-1,2-dihydroquinazolin-4-yl)amino]-N-(thiophen-2-ylmethyl)benzamide
SMILESCOc1ccc2c(c1)C(Nc1ccccc1C(=O)NCc1cccs1)=NC(c1cccnc1)N2
InChIInChI=1S/C26H23N5O2S/c1-33-18-10-11-23-21(14-18)25(31-24(29-23)17-6-4-12-27-15-17)30-22-9-3-2-8-20(22)26(32)28-16-19-7-5-13-34-19/h2-15,24,29H,16H2,1H3,(H,28,32)(H,30,31)
InChIKeyAHYNJZIHXCXOSC-UHFFFAOYSA-N
XLogP5.06
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-2-pyridin-3-yl-1,2-dihydroquinazolin-4-yl)amino]-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 2-[(6-methoxy-2-pyridin-3-yl-1,2-dihydroquinazolin-4-yl)amino]-N-(thiophen-2-ylmethyl)benzamide (CID 122494223) is 2-[(6-methoxy-2-pyridin-3-yl-1,2-dihydroquinazolin-4-yl)amino]-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[(6-methoxy-2-pyridin-3-yl-1,2-dihydroquinazolin-4-yl)amino]-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 2-[(6-methoxy-2-pyridin-3-yl-1,2-dihydroquinazolin-4-yl)amino]-N-(thiophen-2-ylmethyl)benzamide is COc1ccc2c(c1)C(Nc1ccccc1C(=O)NCc1cccs1)=NC(c1cccnc1)N2.
What is the InChIKey of 2-[(6-methoxy-2-pyridin-3-yl-1,2-dihydroquinazolin-4-yl)amino]-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is AHYNJZIHXCXOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-33-18-10-11-23-21(14-18)25(31-24(29-23)17-6-4-12-27-15-17)30-22-9-3-2-8-20(22)26(32)28-16-19-7-5-13-34-19/h2-15,24,29H,16H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 2-[(6-methoxy-2-pyridin-3-yl-1,2-dihydroquinazolin-4-yl)amino]-N-(thiophen-2-ylmethyl)benzamide?
2-[(6-methoxy-2-pyridin-3-yl-1,2-dihydroquinazolin-4-yl)amino]-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 469.57 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-2-pyridin-3-yl-1,2-dihydroquinazolin-4-yl)amino]-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 122494223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).