N-[[1-[4-[5-amino-6-[ethenyl(methyl)amino]-2,4-dioxopyrimidin-1-yl]phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide

C21H19ClN8O3S — CID 89260667

IUPACN-[[1-[4-[5-amino-6-[ethenyl(methyl)amino]-2,4-dioxopyrimidin-1-yl]phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESC=CN(C)c1c(N)c(=O)[nH]c(=O)n1-c1ccc(-n2cc(CNC(=O)c3ccc(Cl)s3)nn2)cc1
InChIInChI=1S/C21H19ClN8O3S/c1-3-28(2)20-17(23)19(32)25-21(33)30(20)14-6-4-13(5-7-14)29-11-12(26-27-29)10-24-18(31)15-8-9-16(22)34-15/h3-9,11H,1,10,23H2,2H3,(H,24,31)(H,25,32,33)
InChIKeyPFTZYGPNOVBEAH-UHFFFAOYSA-N
MW498.96 g/mol
LogP1.91
Rot. Bonds7

About N-[[1-[4-[5-amino-6-[ethenyl(methyl)amino]-2,4-dioxopyrimidin-1-yl]phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide

N-[[1-[4-[5-amino-6-[ethenyl(methyl)amino]-2,4-dioxopyrimidin-1-yl]phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 89260667) has the molecular formula C21H19ClN8O3S and a molecular weight of 498.96 g/mol. Its IUPAC name is N-[[1-[4-[5-amino-6-[ethenyl(methyl)amino]-2,4-dioxopyrimidin-1-yl]phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[4-[5-amino-6-[ethenyl(methyl)amino]-2,4-dioxopyrimidin-1-yl]phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
PubChem CID89260667
Molecular FormulaC21H19ClN8O3S
Molecular Weight498.96 g/mol
Exact Mass498.10
IUPAC NameN-[[1-[4-[5-amino-6-[ethenyl(methyl)amino]-2,4-dioxopyrimidin-1-yl]phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESC=CN(C)c1c(N)c(=O)[nH]c(=O)n1-c1ccc(-n2cc(CNC(=O)c3ccc(Cl)s3)nn2)cc1
InChIInChI=1S/C21H19ClN8O3S/c1-3-28(2)20-17(23)19(32)25-21(33)30(20)14-6-4-13(5-7-14)29-11-12(26-27-29)10-24-18(31)15-8-9-16(22)34-15/h3-9,11H,1,10,23H2,2H3,(H,24,31)(H,25,32,33)
InChIKeyPFTZYGPNOVBEAH-UHFFFAOYSA-N
XLogP1.91
TPSA143.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.96
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

5-chloro-N-[[1-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 91349606
5-chloro-N-[[1-[3-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 59260077
N-[[1-[2-(aminomethyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 59849061
N-[[1-[2-carbamoyl-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 59849086
N-[[1-[4-[[(1Z)-buta-1,3-dienyl]-carbamoylamino]-2-fluorophenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 89260666
5-chloro-N-[[1-[2-(methylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24997758
5-chloro-N-[[1-[2-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24998054
5-chloro-N-[[1-[2-[2-(dimethylamino)ethylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24997757
5-chloro-N-[[1-[2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24997441
N-[[1-[2-acetamido-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 24999600
5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24990941
5-chloro-N-[[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 25002201

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[5-amino-6-[ethenyl(methyl)amino]-2,4-dioxopyrimidin-1-yl]phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[[1-[4-[5-amino-6-[ethenyl(methyl)amino]-2,4-dioxopyrimidin-1-yl]phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 89260667) is N-[[1-[4-[5-amino-6-[ethenyl(methyl)amino]-2,4-dioxopyrimidin-1-yl]phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[[1-[4-[5-amino-6-[ethenyl(methyl)amino]-2,4-dioxopyrimidin-1-yl]phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[[1-[4-[5-amino-6-[ethenyl(methyl)amino]-2,4-dioxopyrimidin-1-yl]phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is C=CN(C)c1c(N)c(=O)[nH]c(=O)n1-c1ccc(-n2cc(CNC(=O)c3ccc(Cl)s3)nn2)cc1.
What is the InChIKey of N-[[1-[4-[5-amino-6-[ethenyl(methyl)amino]-2,4-dioxopyrimidin-1-yl]phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is PFTZYGPNOVBEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN8O3S/c1-3-28(2)20-17(23)19(32)25-21(33)30(20)14-6-4-13(5-7-14)29-11-12(26-27-29)10-24-18(31)15-8-9-16(22)34-15/h3-9,11H,1,10,23H2,2H3,(H,24,31)(H,25,32,33).
What are the key properties of N-[[1-[4-[5-amino-6-[ethenyl(methyl)amino]-2,4-dioxopyrimidin-1-yl]phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
N-[[1-[4-[5-amino-6-[ethenyl(methyl)amino]-2,4-dioxopyrimidin-1-yl]phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 498.96 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-[5-amino-6-[ethenyl(methyl)amino]-2,4-dioxopyrimidin-1-yl]phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 89260667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).