7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;ethane;N-ethyl-N-(3-methylbutyl)-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide

C32H34BrN7O3S2 — CID 145342058

IUPAC7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;ethane;N-ethyl-N-(3-methylbutyl)-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCC.CCN(CCC(C)C)C(=O)c1csc2c(=O)[nH]c(-c3ccccn3)nc12.O=c1[nH]c(-c2ccccn2)nc2c(Br)csc12
InChIInChI=1S/C19H22N4O2S.C11H6BrN3OS.C2H6/c1-4-23(10-8-12(2)3)19(25)13-11-26-16-15(13)21-17(22-18(16)24)14-7-5-6-9-20-14;12-6-5-17-9-8(6)14-10(15-11(9)16)7-3-1-2-4-13-7;1-2/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,21,22,24);1-5H,(H,14,15,16);1-2H3
InChIKeyZJGGQNJGIKWEKI-UHFFFAOYSA-N
MW708.71 g/mol
LogP7.39
Rot. Bonds7

About 7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;ethane;N-ethyl-N-(3-methylbutyl)-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide

7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;ethane;N-ethyl-N-(3-methylbutyl)-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 145342058) has the molecular formula C32H34BrN7O3S2 and a molecular weight of 708.71 g/mol. Its IUPAC name is 7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;ethane;N-ethyl-N-(3-methylbutyl)-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;ethane;N-ethyl-N-(3-methylbutyl)-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID145342058
Molecular FormulaC32H34BrN7O3S2
Molecular Weight708.71 g/mol
Exact Mass707.13
IUPAC Name7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;ethane;N-ethyl-N-(3-methylbutyl)-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCC.CCN(CCC(C)C)C(=O)c1csc2c(=O)[nH]c(-c3ccccn3)nc12.O=c1[nH]c(-c2ccccn2)nc2c(Br)csc12
InChIInChI=1S/C19H22N4O2S.C11H6BrN3OS.C2H6/c1-4-23(10-8-12(2)3)19(25)13-11-26-16-15(13)21-17(22-18(16)24)14-7-5-6-9-20-14;12-6-5-17-9-8(6)14-10(15-11(9)16)7-3-1-2-4-13-7;1-2/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,21,22,24);1-5H,(H,14,15,16);1-2H3
InChIKeyZJGGQNJGIKWEKI-UHFFFAOYSA-N
XLogP7.39
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.71
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;ethane;N-ethyl-N-(3-methylbutyl)-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;ethane;N-ethyl-N-(3-methylbutyl)-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;ethane;N-ethyl-N-(3-methylbutyl)-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide (CID 145342058) is 7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;ethane;N-ethyl-N-(3-methylbutyl)-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;ethane;N-ethyl-N-(3-methylbutyl)-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;ethane;N-ethyl-N-(3-methylbutyl)-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide is CC.CCN(CCC(C)C)C(=O)c1csc2c(=O)[nH]c(-c3ccccn3)nc12.O=c1[nH]c(-c2ccccn2)nc2c(Br)csc12.
What is the InChIKey of 7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;ethane;N-ethyl-N-(3-methylbutyl)-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is ZJGGQNJGIKWEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S.C11H6BrN3OS.C2H6/c1-4-23(10-8-12(2)3)19(25)13-11-26-16-15(13)21-17(22-18(16)24)14-7-5-6-9-20-14;12-6-5-17-9-8(6)14-10(15-11(9)16)7-3-1-2-4-13-7;1-2/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,21,22,24);1-5H,(H,14,15,16);1-2H3.
What are the key properties of 7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;ethane;N-ethyl-N-(3-methylbutyl)-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide?
7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;ethane;N-ethyl-N-(3-methylbutyl)-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 708.71 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;ethane;N-ethyl-N-(3-methylbutyl)-4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 145342058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).