(3-butyl-5,6-dimethyl-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl)-(4-methoxyphenyl)methanone

C20H27N2O2S+ — CID 2062623

IUPAC(3-butyl-5,6-dimethyl-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl)-(4-methoxyphenyl)methanone
SMILESCCCC[NH+]1Cc2c(sc(C)c2C)N(C(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C20H26N2O2S/c1-5-6-11-21-12-18-14(2)15(3)25-20(18)22(13-21)19(23)16-7-9-17(24-4)10-8-16/h7-10H,5-6,11-13H2,1-4H3/p+1
InChIKeyWBNXKGKKHZPTTL-UHFFFAOYSA-O
MW359.52 g/mol
LogP3.18
Rot. Bonds5

About (3-butyl-5,6-dimethyl-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl)-(4-methoxyphenyl)methanone

(3-butyl-5,6-dimethyl-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl)-(4-methoxyphenyl)methanone (PubChem CID 2062623) has the molecular formula C20H27N2O2S+ and a molecular weight of 359.52 g/mol. Its IUPAC name is (3-butyl-5,6-dimethyl-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl)-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name(3-butyl-5,6-dimethyl-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl)-(4-methoxyphenyl)methanone
PubChem CID2062623
Molecular FormulaC20H27N2O2S+
Molecular Weight359.52 g/mol
Exact Mass359.18
IUPAC Name(3-butyl-5,6-dimethyl-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl)-(4-methoxyphenyl)methanone
SMILESCCCC[NH+]1Cc2c(sc(C)c2C)N(C(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C20H26N2O2S/c1-5-6-11-21-12-18-14(2)15(3)25-20(18)22(13-21)19(23)16-7-9-17(24-4)10-8-16/h7-10H,5-6,11-13H2,1-4H3/p+1
InChIKeyWBNXKGKKHZPTTL-UHFFFAOYSA-O
XLogP3.18
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-butyl-5,6-dimethyl-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl)-(4-methoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
[3-[2-(diethylamino)ethyl]-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone
CID 1382577
[3-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(4-methoxyphenyl)methanone
CID 3583874
6-butyl-1-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7647807
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)tetradecylideneamino]tetradecan-1-imine
CID 4658551
1-(6-methoxynaphthalen-2-yl)tetradecan-1-one
CID 608289
1-(4-methoxyphenyl)hexane-1,2-dione
CID 122382011
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 9268265
[4-(4-methoxybenzoyl)piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]phenyl]methanone
CID 87055955
1-(4-methoxybenzoyl)pyrrolidin-2-one
CID 67930161

Frequently Asked Questions

What is the IUPAC name of (3-butyl-5,6-dimethyl-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl)-(4-methoxyphenyl)methanone?
The IUPAC name of (3-butyl-5,6-dimethyl-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl)-(4-methoxyphenyl)methanone (CID 2062623) is (3-butyl-5,6-dimethyl-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl)-(4-methoxyphenyl)methanone.
What is the SMILES notation for (3-butyl-5,6-dimethyl-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl)-(4-methoxyphenyl)methanone?
The canonical SMILES for (3-butyl-5,6-dimethyl-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl)-(4-methoxyphenyl)methanone is CCCC[NH+]1Cc2c(sc(C)c2C)N(C(=O)c2ccc(OC)cc2)C1.
What is the InChIKey of (3-butyl-5,6-dimethyl-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl)-(4-methoxyphenyl)methanone?
The InChIKey is WBNXKGKKHZPTTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2O2S/c1-5-6-11-21-12-18-14(2)15(3)25-20(18)22(13-21)19(23)16-7-9-17(24-4)10-8-16/h7-10H,5-6,11-13H2,1-4H3/p+1.
What are the key properties of (3-butyl-5,6-dimethyl-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl)-(4-methoxyphenyl)methanone?
(3-butyl-5,6-dimethyl-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl)-(4-methoxyphenyl)methanone has a molecular weight of 359.52 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-5,6-dimethyl-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl)-(4-methoxyphenyl)methanone is sourced from PubChem (CID 2062623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).