(2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid

C20H20N4O2S — CID 989880

IUPAC(2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCc1cc2c(N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)nc(C)nc2s1
InChIInChI=1S/C20H20N4O2S/c1-3-13-9-15-18(22-11(2)23-19(15)27-13)24-17(20(25)26)8-12-10-21-16-7-5-4-6-14(12)16/h4-7,9-10,17,21H,3,8H2,1-2H3,(H,25,26)(H,22,23,24)/t17-/m1/s1
InChIKeyRXCQUANSFQRGKD-QGZVFWFLSA-N
MW380.47 g/mol
LogP4.15
Rot. Bonds6

About (2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 989880) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is (2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID989880
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name(2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCc1cc2c(N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)nc(C)nc2s1
InChIInChI=1S/C20H20N4O2S/c1-3-13-9-15-18(22-11(2)23-19(15)27-13)24-17(20(25)26)8-12-10-21-16-7-5-4-6-14(12)16/h4-7,9-10,17,21H,3,8H2,1-2H3,(H,25,26)(H,22,23,24)/t17-/m1/s1
InChIKeyRXCQUANSFQRGKD-QGZVFWFLSA-N
XLogP4.15
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)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

2-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 91965079
(2S)-3-(1H-indol-3-yl)-2-[(2-phenylquinazolin-4-yl)amino]propanoic acid
CID 24874502
2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 123880409
(2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoate
CID 6957456
2-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]quinoline-3-carboxylic acid
CID 45254944
2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid
CID 6487537
3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylquinazolin-4-yl)amino]propanoic acid
CID 91964446
(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
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
(2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 102373747

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 989880) is (2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid is CCc1cc2c(N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)nc(C)nc2s1.
What is the InChIKey of (2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is RXCQUANSFQRGKD-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-3-13-9-15-18(22-11(2)23-19(15)27-13)24-17(20(25)26)8-12-10-21-16-7-5-4-6-14(12)16/h4-7,9-10,17,21H,3,8H2,1-2H3,(H,25,26)(H,22,23,24)/t17-/m1/s1.
What are the key properties of (2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 380.47 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 989880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).