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1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide

C21H20N6OS — CID 118239636

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide
SMILESNC(=O)c1cccc2c1cnn2-c1nc2c(c(NCc3cccs3)n1)CCCC2
InChIInChI=1S/C21H20N6OS/c22-19(28)14-7-3-9-18-16(14)12-24-27(18)21-25-17-8-2-1-6-15(17)20(26-21)23-11-13-5-4-10-29-13/h3-5,7,9-10,12H,1-2,6,8,11H2,(H2,22,28)(H,23,25,26)
InChIKeyBYIMVMPUJUFCQC-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.47
Rot. Bonds5

About 1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide

1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide (PubChem CID 118239636) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is 1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide
PubChem CID118239636
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC Name1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide
SMILESNC(=O)c1cccc2c1cnn2-c1nc2c(c(NCc3cccs3)n1)CCCC2
InChIInChI=1S/C21H20N6OS/c22-19(28)14-7-3-9-18-16(14)12-24-27(18)21-25-17-8-2-1-6-15(17)20(26-21)23-11-13-5-4-10-29-13/h3-5,7,9-10,12H,1-2,6,8,11H2,(H2,22,28)(H,23,25,26)
InChIKeyBYIMVMPUJUFCQC-UHFFFAOYSA-N
XLogP3.47
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide?
The IUPAC name of 1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide (CID 118239636) is 1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide.
What is the SMILES notation for 1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide?
The canonical SMILES for 1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide is NC(=O)c1cccc2c1cnn2-c1nc2c(c(NCc3cccs3)n1)CCCC2.
What is the InChIKey of 1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide?
The InChIKey is BYIMVMPUJUFCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c22-19(28)14-7-3-9-18-16(14)12-24-27(18)21-25-17-8-2-1-6-15(17)20(26-21)23-11-13-5-4-10-29-13/h3-5,7,9-10,12H,1-2,6,8,11H2,(H2,22,28)(H,23,25,26).
What are the key properties of 1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide?
1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide is sourced from PubChem (CID 118239636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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