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

C21H22N4O4S2 — CID 45109664

IUPAC[(E)-4-phenylmethoxybut-2-enyl] N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
SMILESCc1csc2c(SCC(=O)NNC(=O)OC/C=C/COCc3ccccc3)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)/b6-5+
InChIKeyWKPAFLPSJIQKOK-AATRIKPKSA-N
MW458.57 g/mol
LogP3.62
Rot. Bonds9

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

[(E)-4-phenylmethoxybut-2-enyl] N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate (PubChem CID 45109664) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is [(E)-4-phenylmethoxybut-2-enyl] N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate.

Molecular Properties

Compound Name[(E)-4-phenylmethoxybut-2-enyl] N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
PubChem CID45109664
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC Name[(E)-4-phenylmethoxybut-2-enyl] N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
SMILESCc1csc2c(SCC(=O)NNC(=O)OC/C=C/COCc3ccccc3)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)/b6-5+
InChIKeyWKPAFLPSJIQKOK-AATRIKPKSA-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'}

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Related Compounds

2-(2-chloro-6-fluorophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
CID 6735340
2-(2-methylphenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
CID 6733071
2-phenylpropyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
CID 6733106
2-(2-bromophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
CID 6735134
(3-phenylmethoxyphenyl)methyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
CID 6735162
Benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 1154683
benzyl (2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
CID 1704729
benzyl (2R)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
CID 1704730
Benzyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
CID 4161496
4-phenylmethoxybut-2-enyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
CID 6737358
N-phenylmethoxy-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 51280456
4-methylsulfanyl-7-[(1R)-1-(1-phenylmethoxybutan-2-yloxy)ethyl]thieno[3,4-d]pyrimidine
CID 144040578

Frequently Asked Questions

What is the IUPAC name of [(E)-4-phenylmethoxybut-2-enyl] N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
The IUPAC name of [(E)-4-phenylmethoxybut-2-enyl] N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate (CID 45109664) is [(E)-4-phenylmethoxybut-2-enyl] N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate.
What is the SMILES notation for [(E)-4-phenylmethoxybut-2-enyl] N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
The canonical SMILES for [(E)-4-phenylmethoxybut-2-enyl] N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate is Cc1csc2c(SCC(=O)NNC(=O)OC/C=C/COCc3ccccc3)ncnc12.
What is the InChIKey of [(E)-4-phenylmethoxybut-2-enyl] N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
The InChIKey is WKPAFLPSJIQKOK-AATRIKPKSA-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)/b6-5+.
What are the key properties of [(E)-4-phenylmethoxybut-2-enyl] N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
[(E)-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 [(E)-4-phenylmethoxybut-2-enyl] N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate is sourced from PubChem (CID 45109664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).