4-[(5-bromothiophen-2-yl)methylamino]quinazoline-2-carboxylic acid

C14H10BrN3O2S — CID 62405169

IUPAC4-[(5-bromothiophen-2-yl)methylamino]quinazoline-2-carboxylic acid
SMILESO=C(O)c1nc(NCc2ccc(Br)s2)c2ccccc2n1
InChIInChI=1S/C14H10BrN3O2S/c15-11-6-5-8(21-11)7-16-12-9-3-1-2-4-10(9)17-13(18-12)14(19)20/h1-6H,7H2,(H,19,20)(H,16,17,18)
InChIKeyTWBGAQMXWGKMFT-UHFFFAOYSA-N
MW364.22 g/mol
LogP3.76
Rot. Bonds4

About 4-[(5-bromothiophen-2-yl)methylamino]quinazoline-2-carboxylic acid

4-[(5-bromothiophen-2-yl)methylamino]quinazoline-2-carboxylic acid (PubChem CID 62405169) has the molecular formula C14H10BrN3O2S and a molecular weight of 364.22 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methylamino]quinazoline-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methylamino]quinazoline-2-carboxylic acid
PubChem CID62405169
Molecular FormulaC14H10BrN3O2S
Molecular Weight364.22 g/mol
Exact Mass362.97
IUPAC Name4-[(5-bromothiophen-2-yl)methylamino]quinazoline-2-carboxylic acid
SMILESO=C(O)c1nc(NCc2ccc(Br)s2)c2ccccc2n1
InChIInChI=1S/C14H10BrN3O2S/c15-11-6-5-8(21-11)7-16-12-9-3-1-2-4-10(9)17-13(18-12)14(19)20/h1-6H,7H2,(H,19,20)(H,16,17,18)
InChIKeyTWBGAQMXWGKMFT-UHFFFAOYSA-N
XLogP3.76
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-thiazol-2-ylmethylamino)quinazoline-2-carboxylic acid
CID 62406409
4-(2,2-dimethylpropylamino)quinazoline-2-carboxylic acid
CID 63867718
4-(methylamino)quinazoline-2-carboxylic acid
CID 63867097
4-(6-hydroxyhexylamino)quinazoline-2-carboxylic acid
CID 107853406
4-(cyclopentylmethylamino)quinazoline-2-carboxylic acid
CID 63869094
4-[(2-methoxy-2-methylpropyl)amino]quinazoline-2-carboxylic acid
CID 104762210
4-[(5-bromothiophen-2-yl)methylamino]-2-methylpyrimidine-5-carboxylic acid
CID 115148779
4-(4-hydroxypentylamino)quinazoline-2-carboxylic acid
CID 106136485
4-[2-(diethylamino)ethylamino]quinazoline-2-carboxylic acid
CID 62407799
4-(2,2-dimethylhydrazinyl)quinazoline-2-carboxylic acid
CID 83016198
4-[2-(oxolan-2-yl)ethylamino]quinazoline-2-carboxylic acid
CID 62405853
5-[(5-bromothiophen-2-yl)methylamino]pyridine-2-carboxylic acid
CID 115490955

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methylamino]quinazoline-2-carboxylic acid?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methylamino]quinazoline-2-carboxylic acid (CID 62405169) is 4-[(5-bromothiophen-2-yl)methylamino]quinazoline-2-carboxylic acid.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methylamino]quinazoline-2-carboxylic acid?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methylamino]quinazoline-2-carboxylic acid is O=C(O)c1nc(NCc2ccc(Br)s2)c2ccccc2n1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methylamino]quinazoline-2-carboxylic acid?
The InChIKey is TWBGAQMXWGKMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2S/c15-11-6-5-8(21-11)7-16-12-9-3-1-2-4-10(9)17-13(18-12)14(19)20/h1-6H,7H2,(H,19,20)(H,16,17,18).
What are the key properties of 4-[(5-bromothiophen-2-yl)methylamino]quinazoline-2-carboxylic acid?
4-[(5-bromothiophen-2-yl)methylamino]quinazoline-2-carboxylic acid has a molecular weight of 364.22 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methylamino]quinazoline-2-carboxylic acid is sourced from PubChem (CID 62405169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).