N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide

C27H26N4O3S — CID 112817262

IUPACN-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESCOCCN(Cc1ccc(C#N)cc1)C(=O)CCn1cnc2scc(-c3ccc(C)cc3)c2c1=O
InChIInChI=1S/C27H26N4O3S/c1-19-3-9-22(10-4-19)23-17-35-26-25(23)27(33)31(18-29-26)12-11-24(32)30(13-14-34-2)16-21-7-5-20(15-28)6-8-21/h3-10,17-18H,11-14,16H2,1-2H3
InChIKeySVKDUUBVUDYLND-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.37
Rot. Bonds9

About N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide

N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (PubChem CID 112817262) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
PubChem CID112817262
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC NameN-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
SMILESCOCCN(Cc1ccc(C#N)cc1)C(=O)CCn1cnc2scc(-c3ccc(C)cc3)c2c1=O
InChIInChI=1S/C27H26N4O3S/c1-19-3-9-22(10-4-19)23-17-35-26-25(23)27(33)31(18-29-26)12-11-24(32)30(13-14-34-2)16-21-7-5-20(15-28)6-8-21/h3-10,17-18H,11-14,16H2,1-2H3
InChIKeySVKDUUBVUDYLND-UHFFFAOYSA-N
XLogP4.37
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27659439
2-[4-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethoxy]phenyl]acetonitrile
CID 78880971
N-butyl-N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 30162950
N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 51274519
3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 134016515
N-methyl-N-(4-methylpentan-2-yl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 46580878
N-ethyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 17452209
5-(4-methylphenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709146
N-(3-ethoxypropyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27680838
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylpropanamide
CID 27007435
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-di(propan-2-yl)acetamide
CID 7875461
N-(3-aminobutyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 119499343

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide (CID 112817262) is N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is COCCN(Cc1ccc(C#N)cc1)C(=O)CCn1cnc2scc(-c3ccc(C)cc3)c2c1=O.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
The InChIKey is SVKDUUBVUDYLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-19-3-9-22(10-4-19)23-17-35-26-25(23)27(33)31(18-29-26)12-11-24(32)30(13-14-34-2)16-21-7-5-20(15-28)6-8-21/h3-10,17-18H,11-14,16H2,1-2H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide?
N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide has a molecular weight of 486.60 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 112817262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).