N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide

C22H28N4O3S — CID 39085245

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide
SMILESCCOc1ccc(CCNC(=O)CCNc2ncnc3sc(C)cc23)cc1OCC
InChIInChI=1S/C22H28N4O3S/c1-4-28-18-7-6-16(13-19(18)29-5-2)8-10-23-20(27)9-11-24-21-17-12-15(3)30-22(17)26-14-25-21/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyRDEYFPKFHQLDOI-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.96
Rot. Bonds11

About N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide

N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide (PubChem CID 39085245) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide
PubChem CID39085245
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide
SMILESCCOc1ccc(CCNC(=O)CCNc2ncnc3sc(C)cc23)cc1OCC
InChIInChI=1S/C22H28N4O3S/c1-4-28-18-7-6-16(13-19(18)29-5-2)8-10-23-20(27)9-11-24-21-17-12-15(3)30-22(17)26-14-25-21/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyRDEYFPKFHQLDOI-UHFFFAOYSA-N
XLogP3.96
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide
CID 39084959
3-methyl-2-[3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]butanoic acid
CID 82032753
3-(3,4-diethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 38001101
3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 16574764
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221763
N-(1-benzylpiperidin-4-yl)-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide
CID 39085277
N-(2-aminoethyl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide
CID 39161916
3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(oxolan-2-ylmethyl)propanamide
CID 52985519
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526
N-(3-methoxypropyl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide
CID 39084785
N-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 46612313

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide (CID 39085245) is N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide is CCOc1ccc(CCNC(=O)CCNc2ncnc3sc(C)cc23)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide?
The InChIKey is RDEYFPKFHQLDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-4-28-18-7-6-16(13-19(18)29-5-2)8-10-23-20(27)9-11-24-21-17-12-15(3)30-22(17)26-14-25-21/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide has a molecular weight of 428.56 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide is sourced from PubChem (CID 39085245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).