N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-chloro-6-fluoro-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide

C20H22ClFN4O4S — CID 24687196

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-chloro-6-fluoro-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)c2sc3cc(F)ccc3c2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C20H22ClFN4O4S/c1-3-4-7-26-17(23)15(18(27)24-20(26)29)25(8-9-30-2)19(28)16-14(21)12-6-5-11(22)10-13(12)31-16/h5-6,10H,3-4,7-9,23H2,1-2H3,(H,24,27,29)
InChIKeyMFXXHPLZQWZTMF-UHFFFAOYSA-N
MW468.94 g/mol
LogP3.22
Rot. Bonds8

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-chloro-6-fluoro-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-chloro-6-fluoro-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide (PubChem CID 24687196) has the molecular formula C20H22ClFN4O4S and a molecular weight of 468.94 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-chloro-6-fluoro-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-chloro-6-fluoro-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
PubChem CID24687196
Molecular FormulaC20H22ClFN4O4S
Molecular Weight468.94 g/mol
Exact Mass468.10
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-chloro-6-fluoro-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)c2sc3cc(F)ccc3c2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C20H22ClFN4O4S/c1-3-4-7-26-17(23)15(18(27)24-20(26)29)25(8-9-30-2)19(28)16-14(21)12-6-5-11(22)10-13(12)31-16/h5-6,10H,3-4,7-9,23H2,1-2H3,(H,24,27,29)
InChIKeyMFXXHPLZQWZTMF-UHFFFAOYSA-N
XLogP3.22
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-3-chloro-6-fluoro-N-(3-methoxypropyl)-1-benzothiophene-2-carboxamide
CID 26183816
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 26211510
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 18274242
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2,5-dichloro-N-(2-methoxyethyl)thiophene-3-carboxamide
CID 39773263
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(dimethylamino)-N-(2-methoxyethyl)benzamide
CID 26186064
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dimethylbenzamide
CID 26186076
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2-fluorophenoxy)-N-(2-methoxyethyl)acetamide
CID 7505925
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 26186042
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-fluoro-N-(2-methoxyethyl)benzamide
CID 4791005
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 26186059
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 55488790
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 34052379

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-chloro-6-fluoro-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-chloro-6-fluoro-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide (CID 24687196) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-chloro-6-fluoro-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-chloro-6-fluoro-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-chloro-6-fluoro-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide is CCCCn1c(N)c(N(CCOC)C(=O)c2sc3cc(F)ccc3c2Cl)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-chloro-6-fluoro-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is MFXXHPLZQWZTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O4S/c1-3-4-7-26-17(23)15(18(27)24-20(26)29)25(8-9-30-2)19(28)16-14(21)12-6-5-11(22)10-13(12)31-16/h5-6,10H,3-4,7-9,23H2,1-2H3,(H,24,27,29).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-chloro-6-fluoro-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-chloro-6-fluoro-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 468.94 g/mol, XLogP of 3.22, 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)-3-chloro-6-fluoro-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24687196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).