4-phenylmethoxybut-2-enyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate

C21H22N4O4S2 — CID 6737358

IUPAC4-phenylmethoxybut-2-enyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
SMILESCc1csc2c(SCC(=O)NNC(=O)OCC=CCOCc3ccccc3)ncnc12
InChIInChI=1S/C21H22N4O4S2/c1-15-12-30-19-18(15)22-14-23-20(19)31-13-17(26)24-25-21(27)29-10-6-5-9-28-11-16-7-3-2-4-8-16/h2-8,12,14H,9-11,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyWKPAFLPSJIQKOK-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.62
Rot. Bonds9

About 4-phenylmethoxybut-2-enyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate

4-phenylmethoxybut-2-enyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate (PubChem CID 6737358) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 4-phenylmethoxybut-2-enyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate.

Molecular Properties

Compound Name4-phenylmethoxybut-2-enyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
PubChem CID6737358
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC Name4-phenylmethoxybut-2-enyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
SMILESCc1csc2c(SCC(=O)NNC(=O)OCC=CCOCc3ccccc3)ncnc12
InChIInChI=1S/C21H22N4O4S2/c1-15-12-30-19-18(15)22-14-23-20(19)31-13-17(26)24-25-21(27)29-10-6-5-9-28-11-16-7-3-2-4-8-16/h2-8,12,14H,9-11,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyWKPAFLPSJIQKOK-UHFFFAOYSA-N
XLogP3.62
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-phenylmethoxybut-2-enyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxybut-2-enyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
The IUPAC name of 4-phenylmethoxybut-2-enyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate (CID 6737358) is 4-phenylmethoxybut-2-enyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate.
What is the SMILES notation for 4-phenylmethoxybut-2-enyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
The canonical SMILES for 4-phenylmethoxybut-2-enyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate is Cc1csc2c(SCC(=O)NNC(=O)OCC=CCOCc3ccccc3)ncnc12.
What is the InChIKey of 4-phenylmethoxybut-2-enyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
The InChIKey is WKPAFLPSJIQKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-15-12-30-19-18(15)22-14-23-20(19)31-13-17(26)24-25-21(27)29-10-6-5-9-28-11-16-7-3-2-4-8-16/h2-8,12,14H,9-11,13H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 4-phenylmethoxybut-2-enyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
4-phenylmethoxybut-2-enyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate has a molecular weight of 458.57 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxybut-2-enyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate is sourced from PubChem (CID 6737358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).