N-(3-chlorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide

C18H18ClN3O4S — CID 6486302

IUPACN-(3-chlorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCOCCCn1c(=O)c2sccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O
InChIInChI=1S/C18H18ClN3O4S/c1-26-8-3-7-21-17(24)16-14(6-9-27-16)22(18(21)25)11-15(23)20-13-5-2-4-12(19)10-13/h2,4-6,9-10H,3,7-8,11H2,1H3,(H,20,23)
InChIKeyXZBMWSAIPGHEFY-UHFFFAOYSA-N
MW407.88 g/mol
LogP2.55
Rot. Bonds7

About N-(3-chlorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide

N-(3-chlorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 6486302) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID6486302
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC NameN-(3-chlorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
SMILESCOCCCn1c(=O)c2sccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O
InChIInChI=1S/C18H18ClN3O4S/c1-26-8-3-7-21-17(24)16-14(6-9-27-16)22(18(21)25)11-15(23)20-13-5-2-4-12(19)10-13/h2,4-6,9-10H,3,7-8,11H2,1H3,(H,20,23)
InChIKeyXZBMWSAIPGHEFY-UHFFFAOYSA-N
XLogP2.55
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922684
methyl 4-[[2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 6486340
N-(2,5-difluorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486318
N-(3-chlorophenyl)-2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46923089
N-(2,4-dimethoxyphenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486287
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 46923214
N-(3,5-dichlorophenyl)-2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922823
2-[3-(3-methylbutyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide
CID 46922766
1-[(4-chlorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 6486350
N-(3-acetylphenyl)-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6486220
1-benzyl-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 6486358
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-(2-chlorophenyl)acetamide
CID 46923168

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide (CID 6486302) is N-(3-chlorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide is COCCCn1c(=O)c2sccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O.
What is the InChIKey of N-(3-chlorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is XZBMWSAIPGHEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-26-8-3-7-21-17(24)16-14(6-9-27-16)22(18(21)25)11-15(23)20-13-5-2-4-12(19)10-13/h2,4-6,9-10H,3,7-8,11H2,1H3,(H,20,23).
What are the key properties of N-(3-chlorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide?
N-(3-chlorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 407.88 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 6486302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).