N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C20H20ClN3O2S — CID 55595128

IUPACN-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCC(c1ccc(Cl)cc1)N(C(=O)CCn1cnc2sccc2c1=O)C1CC1
InChIInChI=1S/C20H20ClN3O2S/c1-13(14-2-4-15(21)5-3-14)24(16-6-7-16)18(25)8-10-23-12-22-19-17(20(23)26)9-11-27-19/h2-5,9,11-13,16H,6-8,10H2,1H3
InChIKeyZAWXYOPLZLPPJY-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.25
Rot. Bonds6

About N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 55595128) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID55595128
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCC(c1ccc(Cl)cc1)N(C(=O)CCn1cnc2sccc2c1=O)C1CC1
InChIInChI=1S/C20H20ClN3O2S/c1-13(14-2-4-15(21)5-3-14)24(16-6-7-16)18(25)8-10-23-12-22-19-17(20(23)26)9-11-27-19/h2-5,9,11-13,16H,6-8,10H2,1H3
InChIKeyZAWXYOPLZLPPJY-UHFFFAOYSA-N
XLogP4.25
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 134004002
N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55594212
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 29467754
N-(3-hydroxybutyl)-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 111695480
N-cyclopropyl-N-(1-naphthalen-1-ylethyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 42886212
N-methyl-N-(2-methylcyclohexyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 134020391
N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119554425
N-(1-aminopropan-2-yl)-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide;hydrochloride
CID 119584978
3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-propan-2-ylamino]propanoic acid
CID 119207447
N-(2-hydroxyethyl)-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 110886024
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propyl-N-pyrrolidin-3-ylpropanamide
CID 119532930
3-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 56811674

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 55595128) is N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is CC(c1ccc(Cl)cc1)N(C(=O)CCn1cnc2sccc2c1=O)C1CC1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is ZAWXYOPLZLPPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-13(14-2-4-15(21)5-3-14)24(16-6-7-16)18(25)8-10-23-12-22-19-17(20(23)26)9-11-27-19/h2-5,9,11-13,16H,6-8,10H2,1H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 401.92 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 55595128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).