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

C18H18ClN3O2S — CID 134004002

IUPACN-[1-(4-chlorophenyl)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCC(c1ccc(Cl)cc1)N(C)C(=O)CCn1cnc2sccc2c1=O
InChIInChI=1S/C18H18ClN3O2S/c1-12(13-3-5-14(19)6-4-13)21(2)16(23)7-9-22-11-20-17-15(18(22)24)8-10-25-17/h3-6,8,10-12H,7,9H2,1-2H3
InChIKeyPWWHUSZWXWGLJF-UHFFFAOYSA-N
MW375.88 g/mol
LogP3.72
Rot. Bonds5

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

N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 134004002) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID134004002
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCC(c1ccc(Cl)cc1)N(C)C(=O)CCn1cnc2sccc2c1=O
InChIInChI=1S/C18H18ClN3O2S/c1-12(13-3-5-14(19)6-4-13)21(2)16(23)7-9-22-11-20-17-15(18(22)24)8-10-25-17/h3-6,8,10-12H,7,9H2,1-2H3
InChIKeyPWWHUSZWXWGLJF-UHFFFAOYSA-N
XLogP3.72
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 134004002) is N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is CC(c1ccc(Cl)cc1)N(C)C(=O)CCn1cnc2sccc2c1=O.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is PWWHUSZWXWGLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-12(13-3-5-14(19)6-4-13)21(2)16(23)7-9-22-11-20-17-15(18(22)24)8-10-25-17/h3-6,8,10-12H,7,9H2,1-2H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 375.88 g/mol, XLogP of 3.72, 5 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-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 134004002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).