3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid

C23H18N4O2S — CID 91964446

IUPAC3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)Nc1nc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C23H18N4O2S/c28-23(29)19(12-14-13-24-17-8-3-1-6-15(14)17)26-21-16-7-2-4-9-18(16)25-22(27-21)20-10-5-11-30-20/h1-11,13,19,24H,12H2,(H,28,29)(H,25,26,27)
InChIKeyYEXXPIWIZZYMFV-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.95
Rot. Bonds6

About 3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid

3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid (PubChem CID 91964446) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid
PubChem CID91964446
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)Nc1nc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C23H18N4O2S/c28-23(29)19(12-14-13-24-17-8-3-1-6-15(14)17)26-21-16-7-2-4-9-18(16)25-22(27-21)20-10-5-11-30-20/h1-11,13,19,24H,12H2,(H,28,29)(H,25,26,27)
InChIKeyYEXXPIWIZZYMFV-UHFFFAOYSA-N
XLogP4.95
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid
CID 24874502
2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]quinoline-3-carboxylic acid
CID 45254944
2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6,7-dichloroquinoline-3-carboxylic acid
CID 45254561
(2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 989880
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256702
2-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 91965079
3-(1H-indol-3-yl)-2-thiophen-2-ylpropanoic acid
CID 82021366
2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45336970
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-2-[[4-[2-[2-[2-[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethoxy]ethylamino]-6-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 56668521
2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 91965854

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid (CID 91964446) is 3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid is O=C(O)C(Cc1c[nH]c2ccccc12)Nc1nc(-c2cccs2)nc2ccccc12.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid?
The InChIKey is YEXXPIWIZZYMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c28-23(29)19(12-14-13-24-17-8-3-1-6-15(14)17)26-21-16-7-2-4-9-18(16)25-22(27-21)20-10-5-11-30-20/h1-11,13,19,24H,12H2,(H,28,29)(H,25,26,27).
What are the key properties of 3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid?
3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid has a molecular weight of 414.49 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid is sourced from PubChem (CID 91964446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).