3-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

C21H23N5O2S — CID 110089093

IUPAC3-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCc1nc(N(C)C)ncc1C(=O)N1CCC(c2c(C(N)=O)sc3ccccc23)C1
InChIInChI=1S/C21H23N5O2S/c1-12-15(10-23-21(24-12)25(2)3)20(28)26-9-8-13(11-26)17-14-6-4-5-7-16(14)29-18(17)19(22)27/h4-7,10,13H,8-9,11H2,1-3H3,(H2,22,27)
InChIKeyJXOHFGCPMRGNNC-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.79
Rot. Bonds4

About 3-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

3-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 110089093) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 3-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID110089093
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name3-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESCc1nc(N(C)C)ncc1C(=O)N1CCC(c2c(C(N)=O)sc3ccccc23)C1
InChIInChI=1S/C21H23N5O2S/c1-12-15(10-23-21(24-12)25(2)3)20(28)26-9-8-13(11-26)17-14-6-4-5-7-16(14)29-18(17)19(22)27/h4-7,10,13H,8-9,11H2,1-3H3,(H2,22,27)
InChIKeyJXOHFGCPMRGNNC-UHFFFAOYSA-N
XLogP2.79
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110251170
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CID 95812466
3-[1-(2-ethyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110089100
azepan-1-yl-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 20959486
1-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]-2-phenylethanone
CID 70720193
(4-methylthiadiazol-5-yl)-[3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone
CID 110251160
(4-methylthiadiazol-5-yl)-[(3R)-3-[2-(morpholine-4-carbonyl)-1-benzothiophen-3-yl]pyrrolidin-1-yl]methanone
CID 95812755
3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
CID 97205189
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 125160143
[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 133122270
N-methyl-3-[1-(1-methylindole-3-carbonyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110255948
3-[(2R)-4-(2,4-dimethylpyrimidine-5-carbonyl)morpholin-2-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 92619603

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 110089093) is 3-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is Cc1nc(N(C)C)ncc1C(=O)N1CCC(c2c(C(N)=O)sc3ccccc23)C1.
What is the InChIKey of 3-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is JXOHFGCPMRGNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-12-15(10-23-21(24-12)25(2)3)20(28)26-9-8-13(11-26)17-14-6-4-5-7-16(14)29-18(17)19(22)27/h4-7,10,13H,8-9,11H2,1-3H3,(H2,22,27).
What are the key properties of 3-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
3-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110089093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).