N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide

C21H25N3O5S — CID 22422815

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide
SMILESCOc1ccc(CCNC(=O)CCCCn2c(=O)[nH]c3ccsc3c2=O)cc1OC
InChIInChI=1S/C21H25N3O5S/c1-28-16-7-6-14(13-17(16)29-2)8-10-22-18(25)5-3-4-11-24-20(26)19-15(9-12-30-19)23-21(24)27/h6-7,9,12-13H,3-5,8,10-11H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyBTEZOKDFCPYNAQ-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.30
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide (PubChem CID 22422815) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide
PubChem CID22422815
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide
SMILESCOc1ccc(CCNC(=O)CCCCn2c(=O)[nH]c3ccsc3c2=O)cc1OC
InChIInChI=1S/C21H25N3O5S/c1-28-16-7-6-14(13-17(16)29-2)8-10-22-18(25)5-3-4-11-24-20(26)19-15(9-12-30-19)23-21(24)27/h6-7,9,12-13H,3-5,8,10-11H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyBTEZOKDFCPYNAQ-UHFFFAOYSA-N
XLogP2.30
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide
CID 22423579
4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-methoxyethyl)butanamide
CID 15987974
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 119103707
5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide
CID 2135221
6-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(2-phenylethyl)hexanamide
CID 15988281
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 16801024
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6486494
3-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide
CID 46506321
6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(2-ethylhexyl)hexanamide
CID 15987960
N-[(2-methoxyphenyl)methyl]-5-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide
CID 3708357
ethyl 5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanoate
CID 22449763

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide (CID 22422815) is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide is COc1ccc(CCNC(=O)CCCCn2c(=O)[nH]c3ccsc3c2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide?
The InChIKey is BTEZOKDFCPYNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-28-16-7-6-14(13-17(16)29-2)8-10-22-18(25)5-3-4-11-24-20(26)19-15(9-12-30-19)23-21(24)27/h6-7,9,12-13H,3-5,8,10-11H2,1-2H3,(H,22,25)(H,23,27).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide has a molecular weight of 431.51 g/mol, XLogP of 2.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)pentanamide is sourced from PubChem (CID 22422815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).