N-(1-benzothiophen-3-ylmethyl)-2-cyclopropyl-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide

C18H17N3O2S — CID 136545181

IUPACN-(1-benzothiophen-3-ylmethyl)-2-cyclopropyl-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCN(Cc1csc2ccccc12)C(=O)c1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C18H17N3O2S/c1-21(9-12-10-24-15-5-3-2-4-13(12)15)18(23)14-8-16(22)20-17(19-14)11-6-7-11/h2-5,8,10-11H,6-7,9H2,1H3,(H,19,20,22)
InChIKeyNSIXGGCBWKFZPI-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.13
Rot. Bonds4

About N-(1-benzothiophen-3-ylmethyl)-2-cyclopropyl-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide

N-(1-benzothiophen-3-ylmethyl)-2-cyclopropyl-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136545181) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-2-cyclopropyl-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-2-cyclopropyl-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136545181
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-2-cyclopropyl-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCN(Cc1csc2ccccc12)C(=O)c1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C18H17N3O2S/c1-21(9-12-10-24-15-5-3-2-4-13(12)15)18(23)14-8-16(22)20-17(19-14)11-6-7-11/h2-5,8,10-11H,6-7,9H2,1H3,(H,19,20,22)
InChIKeyNSIXGGCBWKFZPI-UHFFFAOYSA-N
XLogP3.13
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-N-[(2-fluorophenyl)methyl]-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 154836655
1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 112827429
2-(2-aminoethyl)-N-(1-benzothiophen-3-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 120620568
N-(1-benzothiophen-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 75414970
(2S,4S)-N-(1-benzothiophen-3-ylmethyl)-N,2-dimethylpiperidine-4-carboxamide
CID 120620566
4-[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672892
(3R)-N-(1-benzothiophen-3-ylmethyl)-N,1-dimethyl-2-oxopiperidine-3-carboxamide
CID 125144168
N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-oxoacetamide
CID 115166467
1-(1-benzothiophen-3-ylmethyl)-1,3-dimethylurea
CID 115169299
N-(1-benzothiophen-3-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 86990633
1-amino-N-(1-benzothiophen-3-ylmethyl)-N-methylcyclopentane-1-carboxamide
CID 119281546
N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide
CID 115172418

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-2-cyclopropyl-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-2-cyclopropyl-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide (CID 136545181) is N-(1-benzothiophen-3-ylmethyl)-2-cyclopropyl-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-2-cyclopropyl-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-2-cyclopropyl-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide is CN(Cc1csc2ccccc12)C(=O)c1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-2-cyclopropyl-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is NSIXGGCBWKFZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-21(9-12-10-24-15-5-3-2-4-13(12)15)18(23)14-8-16(22)20-17(19-14)11-6-7-11/h2-5,8,10-11H,6-7,9H2,1H3,(H,19,20,22).
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-2-cyclopropyl-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
N-(1-benzothiophen-3-ylmethyl)-2-cyclopropyl-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-2-cyclopropyl-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136545181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).