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

C18H18ClN3O3S — CID 29467754

IUPACN-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)CCn1cnc2sccc2c1=O
InChIInChI=1S/C18H18ClN3O3S/c1-21(9-10-25-14-4-2-13(19)3-5-14)16(23)6-8-22-12-20-17-15(18(22)24)7-11-26-17/h2-5,7,11-12H,6,8-10H2,1H3
InChIKeyRIJPSTYULKEAEY-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.04
Rot. Bonds7

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

N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 29467754) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID29467754
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)CCn1cnc2sccc2c1=O
InChIInChI=1S/C18H18ClN3O3S/c1-21(9-10-25-14-4-2-13(19)3-5-14)16(23)6-8-22-12-20-17-15(18(22)24)7-11-26-17/h2-5,7,11-12H,6,8-10H2,1H3
InChIKeyRIJPSTYULKEAEY-UHFFFAOYSA-N
XLogP3.04
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-hydroxyethyl)-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 110886024
N-(3-hydroxybutyl)-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 111695480
N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 134004002
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 47017399
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 26065396
N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55595128
methyl 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoate
CID 61244486
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 41251966
3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-propan-2-ylamino]propanoic acid
CID 119207447
N-(1-aminopropan-2-yl)-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide;hydrochloride
CID 119584978
4-chloro-N-[2-(4-chlorophenoxy)ethyl]-N-methylbutanamide
CID 63307950
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-(7-oxothieno[2,3-d]pyridazin-6-yl)acetamide
CID 167798763

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 29467754) is N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is CN(CCOc1ccc(Cl)cc1)C(=O)CCn1cnc2sccc2c1=O.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is RIJPSTYULKEAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-21(9-10-25-14-4-2-13(19)3-5-14)16(23)6-8-22-12-20-17-15(18(22)24)7-11-26-17/h2-5,7,11-12H,6,8-10H2,1H3.
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 391.88 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 29467754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).