N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-(3-methoxypropyl)thiophene-2-carboxamide

C20H21ClN4O4S — CID 26119589

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-(3-methoxypropyl)thiophene-2-carboxamide
SMILESCOCCCN(C(=O)c1ccc(Cl)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H21ClN4O4S/c1-29-11-5-10-24(19(27)14-8-9-15(21)30-14)16-17(22)25(20(28)23-18(16)26)12-13-6-3-2-4-7-13/h2-4,6-9H,5,10-12,22H2,1H3,(H,23,26,28)
InChIKeyMXKAWHXJHDZBSC-UHFFFAOYSA-N
MW448.93 g/mol
LogP2.57
Rot. Bonds8

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-(3-methoxypropyl)thiophene-2-carboxamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-(3-methoxypropyl)thiophene-2-carboxamide (PubChem CID 26119589) has the molecular formula C20H21ClN4O4S and a molecular weight of 448.93 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-(3-methoxypropyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-(3-methoxypropyl)thiophene-2-carboxamide
PubChem CID26119589
Molecular FormulaC20H21ClN4O4S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-(3-methoxypropyl)thiophene-2-carboxamide
SMILESCOCCCN(C(=O)c1ccc(Cl)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H21ClN4O4S/c1-29-11-5-10-24(19(27)14-8-9-15(21)30-14)16-17(22)25(20(28)23-18(16)26)12-13-6-3-2-4-7-13/h2-4,6-9H,5,10-12,22H2,1H3,(H,23,26,28)
InChIKeyMXKAWHXJHDZBSC-UHFFFAOYSA-N
XLogP2.57
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-5-methylthiophene-2-carboxamide
CID 26119620
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-4,5-dimethylthiophene-2-carboxamide
CID 31493312
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 55364093
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-methylthiophene-2-carboxamide
CID 55336833
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2,5-dimethylfuran-3-carboxamide
CID 26119707
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[benzyl(methyl)amino]-N-(3-methoxypropyl)acetamide
CID 27133730
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-N-(3-methoxypropyl)acetamide
CID 4816291
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide
CID 52895438
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenoxy)-N-(3-methoxypropyl)acetamide
CID 42970323
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-3-pyrrol-1-ylbenzamide
CID 25333302
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-methylsulfanylpyridine-3-carboxamide
CID 2557629
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-1,3-benzothiazole-6-carboxamide
CID 16548964

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-(3-methoxypropyl)thiophene-2-carboxamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-(3-methoxypropyl)thiophene-2-carboxamide (CID 26119589) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-(3-methoxypropyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-(3-methoxypropyl)thiophene-2-carboxamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-(3-methoxypropyl)thiophene-2-carboxamide is COCCCN(C(=O)c1ccc(Cl)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-(3-methoxypropyl)thiophene-2-carboxamide?
The InChIKey is MXKAWHXJHDZBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S/c1-29-11-5-10-24(19(27)14-8-9-15(21)30-14)16-17(22)25(20(28)23-18(16)26)12-13-6-3-2-4-7-13/h2-4,6-9H,5,10-12,22H2,1H3,(H,23,26,28).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-(3-methoxypropyl)thiophene-2-carboxamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-(3-methoxypropyl)thiophene-2-carboxamide has a molecular weight of 448.93 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-(3-methoxypropyl)thiophene-2-carboxamide is sourced from PubChem (CID 26119589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).