[3-[2-(diethylamino)ethyl]-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone

C22H31N3O2S — CID 1382577

IUPAC[3-[2-(diethylamino)ethyl]-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCCN(CC)CCN1Cc2c(sc(C)c2C)N(C(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C22H31N3O2S/c1-6-23(7-2)12-13-24-14-20-16(3)17(4)28-22(20)25(15-24)21(26)18-8-10-19(27-5)11-9-18/h8-11H,6-7,12-15H2,1-5H3
InChIKeyJBGWRFIXWVWLAE-UHFFFAOYSA-N
MW401.58 g/mol
LogP4.14
Rot. Bonds7

About [3-[2-(diethylamino)ethyl]-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone

[3-[2-(diethylamino)ethyl]-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 1382577) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is [3-[2-(diethylamino)ethyl]-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-[2-(diethylamino)ethyl]-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID1382577
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name[3-[2-(diethylamino)ethyl]-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCCN(CC)CCN1Cc2c(sc(C)c2C)N(C(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C22H31N3O2S/c1-6-23(7-2)12-13-24-14-20-16(3)17(4)28-22(20)25(15-24)21(26)18-8-10-19(27-5)11-9-18/h8-11H,6-7,12-15H2,1-5H3
InChIKeyJBGWRFIXWVWLAE-UHFFFAOYSA-N
XLogP4.14
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone
CID 3583874
(3-butyl-5,6-dimethyl-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl)-(4-methoxyphenyl)methanone
CID 2062623
[5,6-dimethyl-3-(oxolan-2-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-(4-methoxyphenyl)methanone
CID 4177046
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride
CID 44926742
2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 163063461
N-[2-(diethylamino)ethyl]-3,3-bis(4-methoxyphenyl)prop-2-enamide
CID 139646624
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 981447
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1016131
N-ethyl-N-(2-hydroxyethyl)-4-methoxybenzamide
CID 39245676
4-(4-methoxybenzoyl)-1-methyl-3H-quinoxalin-2-one
CID 110669554
N,N-diethyl-1-(4-methoxybenzoyl)-2,3-dihydroindole-5-sulfonamide
CID 46636161
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methoxybenzamide
CID 41345765

Frequently Asked Questions

What is the IUPAC name of [3-[2-(diethylamino)ethyl]-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [3-[2-(diethylamino)ethyl]-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone (CID 1382577) is [3-[2-(diethylamino)ethyl]-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [3-[2-(diethylamino)ethyl]-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [3-[2-(diethylamino)ethyl]-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone is CCN(CC)CCN1Cc2c(sc(C)c2C)N(C(=O)c2ccc(OC)cc2)C1.
What is the InChIKey of [3-[2-(diethylamino)ethyl]-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is JBGWRFIXWVWLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-6-23(7-2)12-13-24-14-20-16(3)17(4)28-22(20)25(15-24)21(26)18-8-10-19(27-5)11-9-18/h8-11H,6-7,12-15H2,1-5H3.
What are the key properties of [3-[2-(diethylamino)ethyl]-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone?
[3-[2-(diethylamino)ethyl]-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 401.58 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(diethylamino)ethyl]-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 1382577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).