N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide

C25H26N4O4S — CID 27845680

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cc3ccccc3s2)c(=O)[nH]c1=O
InChIInChI=1S/C25H26N4O4S/c1-3-4-13-28-22(26)21(23(30)27-25(28)32)29(15-17-10-5-7-11-18(17)33-2)24(31)20-14-16-9-6-8-12-19(16)34-20/h5-12,14H,3-4,13,15,26H2,1-2H3,(H,27,30,32)
InChIKeyVRYKWCCUIOQTJC-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.99
Rot. Bonds8

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 27845680) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID27845680
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cc3ccccc3s2)c(=O)[nH]c1=O
InChIInChI=1S/C25H26N4O4S/c1-3-4-13-28-22(26)21(23(30)27-25(28)32)29(15-17-10-5-7-11-18(17)33-2)24(31)20-14-16-9-6-8-12-19(16)34-20/h5-12,14H,3-4,13,15,26H2,1-2H3,(H,27,30,32)
InChIKeyVRYKWCCUIOQTJC-UHFFFAOYSA-N
XLogP3.99
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 26206434
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 26206430
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-fluoro-N-[(2-methoxyphenyl)methyl]benzamide
CID 2683038
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-4-methylbenzamide
CID 4828554
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-chloro-N-[(2-methoxyphenyl)methyl]benzamide
CID 4828613
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,3,4,5-tetrafluoro-N-[(2-methoxyphenyl)methyl]benzamide
CID 26206422
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2-methoxyphenyl)-N-propylacetamide
CID 8839015
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-4-thiophen-2-ylbutanamide
CID 26206386
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 31494741
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 24983201
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclohexyl-N-[(2-methoxyphenyl)methyl]propanamide
CID 42999978
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 43038255

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 27845680) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide is CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cc3ccccc3s2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VRYKWCCUIOQTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-3-4-13-28-22(26)21(23(30)27-25(28)32)29(15-17-10-5-7-11-18(17)33-2)24(31)20-14-16-9-6-8-12-19(16)34-20/h5-12,14H,3-4,13,15,26H2,1-2H3,(H,27,30,32).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 478.57 g/mol, XLogP of 3.99, 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-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 27845680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).