2-[(Z)-1-(2-tert-butylpyrimidin-5-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one

C17H18N4OS — CID 167864848

IUPAC2-[(Z)-1-(2-tert-butylpyrimidin-5-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC/C(=C/c1cnc(C(C)(C)C)nc1)c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C17H18N4OS/c1-10(7-11-8-18-16(19-9-11)17(2,3)4)13-20-14(22)12-5-6-23-15(12)21-13/h5-9H,1-4H3,(H,20,21,22)/b10-7-
InChIKeyFPIIGKRHIPRFKN-YFHOEESVSA-N
MW326.43 g/mol
LogP3.63
Rot. Bonds2

About 2-[(Z)-1-(2-tert-butylpyrimidin-5-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one

2-[(Z)-1-(2-tert-butylpyrimidin-5-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 167864848) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-[(Z)-1-(2-tert-butylpyrimidin-5-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-(2-tert-butylpyrimidin-5-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID167864848
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name2-[(Z)-1-(2-tert-butylpyrimidin-5-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC/C(=C/c1cnc(C(C)(C)C)nc1)c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C17H18N4OS/c1-10(7-11-8-18-16(19-9-11)17(2,3)4)13-20-14(22)12-5-6-23-15(12)21-13/h5-9H,1-4H3,(H,20,21,22)/b10-7-
InChIKeyFPIIGKRHIPRFKN-YFHOEESVSA-N
XLogP3.63
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-[(E)-2-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-1-enyl]benzamide
CID 99819506
2-[1-(1-benzylpyrazol-4-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 127265602
2-[(Z)-1-(2,4-dichlorophenyl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 75393627
2-[(E)-1-(1-benzofuran-3-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 167871748
2-[5-(2-methoxyphenyl)penta-2,4-dien-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 154806073
2-ethyl-3H-thieno[2,3-d]pyrimidin-4-one;propane
CID 145287057
4-oxo-N-(pyridin-4-ylmethyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 141129830
2-hydroxyethyl-bis[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium
CID 7987057
2-(2-amino-2-ethylbutyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82147787
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 33350660
2-[(E)-1-phenylprop-1-en-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 71740925
2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 71068430

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(2-tert-butylpyrimidin-5-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(Z)-1-(2-tert-butylpyrimidin-5-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 167864848) is 2-[(Z)-1-(2-tert-butylpyrimidin-5-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(Z)-1-(2-tert-butylpyrimidin-5-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(Z)-1-(2-tert-butylpyrimidin-5-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one is C/C(=C/c1cnc(C(C)(C)C)nc1)c1nc2sccc2c(=O)[nH]1.
What is the InChIKey of 2-[(Z)-1-(2-tert-butylpyrimidin-5-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FPIIGKRHIPRFKN-YFHOEESVSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-10(7-11-8-18-16(19-9-11)17(2,3)4)13-20-14(22)12-5-6-23-15(12)21-13/h5-9H,1-4H3,(H,20,21,22)/b10-7-.
What are the key properties of 2-[(Z)-1-(2-tert-butylpyrimidin-5-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(Z)-1-(2-tert-butylpyrimidin-5-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 326.43 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(2-tert-butylpyrimidin-5-yl)prop-1-en-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167864848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).