methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]propanoate

C27H24N4O4S2 — CID 98372054

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C
InChIInChI=1S/C27H24N4O4S2/c1-31-25(33)23-19(16-8-4-3-5-9-16)14-36-24(23)30-27(31)37-15-22(32)29-21(26(34)35-2)12-17-13-28-20-11-7-6-10-18(17)20/h3-11,13-14,21,28H,12,15H2,1-2H3,(H,29,32)/t21-/m0/s1
InChIKeyPHKNEHOHANGXQQ-NRFANRHFSA-N
MW532.65 g/mol
LogP4.14
Rot. Bonds8

About methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]propanoate (PubChem CID 98372054) has the molecular formula C27H24N4O4S2 and a molecular weight of 532.65 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]propanoate
PubChem CID98372054
Molecular FormulaC27H24N4O4S2
Molecular Weight532.65 g/mol
Exact Mass532.12
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C
InChIInChI=1S/C27H24N4O4S2/c1-31-25(33)23-19(16-8-4-3-5-9-16)14-36-24(23)30-27(31)37-15-22(32)29-21(26(34)35-2)12-17-13-28-20-11-7-6-10-18(17)20/h3-11,13-14,21,28H,12,15H2,1-2H3,(H,29,32)/t21-/m0/s1
InChIKeyPHKNEHOHANGXQQ-NRFANRHFSA-N
XLogP4.14
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]propanoate 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-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41041532
methyl 3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 78512807
methyl (2R)-3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 7613380
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(2,4,6-trimethylphenyl)sulfanylacetyl]amino]propanoate
CID 8682420
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]propanoate
CID 55938364
methyl 2-[(2-tert-butylsulfanylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 78779848
(2S)-3-(1H-indol-3-yl)-2-[[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanoic acid
CID 51521085
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851
methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 14331853
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 7240255
2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2113727
2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 3948340

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]propanoate (CID 98372054) is methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]propanoate?
The InChIKey is PHKNEHOHANGXQQ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H24N4O4S2/c1-31-25(33)23-19(16-8-4-3-5-9-16)14-36-24(23)30-27(31)37-15-22(32)29-21(26(34)35-2)12-17-13-28-20-11-7-6-10-18(17)20/h3-11,13-14,21,28H,12,15H2,1-2H3,(H,29,32)/t21-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]propanoate has a molecular weight of 532.65 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]propanoate is sourced from PubChem (CID 98372054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).