3,5-dimethyl-2-[[4-[4-(2-piperidin-1-ylethoxy)benzoyl]phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride

C29H32ClN3O3S2 — CID 18919160

IUPAC3,5-dimethyl-2-[[4-[4-(2-piperidin-1-ylethoxy)benzoyl]phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
SMILESCc1csc2nc(SCc3ccc(C(=O)c4ccc(OCCN5CCCCC5)cc4)cc3)n(C)c(=O)c12.Cl
InChIInChI=1S/C29H31N3O3S2.ClH/c1-20-18-36-27-25(20)28(34)31(2)29(30-27)37-19-21-6-8-22(9-7-21)26(33)23-10-12-24(13-11-23)35-17-16-32-14-4-3-5-15-32;/h6-13,18H,3-5,14-17,19H2,1-2H3;1H
InChIKeyXWZVXXGZZQDZIT-UHFFFAOYSA-N
MW570.18 g/mol
LogP6.11
Rot. Bonds9

About 3,5-dimethyl-2-[[4-[4-(2-piperidin-1-ylethoxy)benzoyl]phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride

3,5-dimethyl-2-[[4-[4-(2-piperidin-1-ylethoxy)benzoyl]phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride (PubChem CID 18919160) has the molecular formula C29H32ClN3O3S2 and a molecular weight of 570.18 g/mol. Its IUPAC name is 3,5-dimethyl-2-[[4-[4-(2-piperidin-1-ylethoxy)benzoyl]phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name3,5-dimethyl-2-[[4-[4-(2-piperidin-1-ylethoxy)benzoyl]phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
PubChem CID18919160
Molecular FormulaC29H32ClN3O3S2
Molecular Weight570.18 g/mol
Exact Mass569.16
IUPAC Name3,5-dimethyl-2-[[4-[4-(2-piperidin-1-ylethoxy)benzoyl]phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
SMILESCc1csc2nc(SCc3ccc(C(=O)c4ccc(OCCN5CCCCC5)cc4)cc3)n(C)c(=O)c12.Cl
InChIInChI=1S/C29H31N3O3S2.ClH/c1-20-18-36-27-25(20)28(34)31(2)29(30-27)37-19-21-6-8-22(9-7-21)26(33)23-10-12-24(13-11-23)35-17-16-32-14-4-3-5-15-32;/h6-13,18H,3-5,14-17,19H2,1-2H3;1H
InChIKeyXWZVXXGZZQDZIT-UHFFFAOYSA-N
XLogP6.11
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.18
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(2-piperidin-1-ylethoxy)phenyl]-thiophen-3-ylmethanone;hydrochloride
CID 22070931
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198
1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one
CID 70526687
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
[4-[2-(azepan-1-yl)ethoxy]phenyl]methanol;hydrochloride
CID 78358370
4-methyl-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzamide
CID 15137005
[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride
CID 53231551
2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5005322
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
2-[3-(4-fluorophenoxy)propylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7169041

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-[[4-[4-(2-piperidin-1-ylethoxy)benzoyl]phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride?
The IUPAC name of 3,5-dimethyl-2-[[4-[4-(2-piperidin-1-ylethoxy)benzoyl]phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride (CID 18919160) is 3,5-dimethyl-2-[[4-[4-(2-piperidin-1-ylethoxy)benzoyl]phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 3,5-dimethyl-2-[[4-[4-(2-piperidin-1-ylethoxy)benzoyl]phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 3,5-dimethyl-2-[[4-[4-(2-piperidin-1-ylethoxy)benzoyl]phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride is Cc1csc2nc(SCc3ccc(C(=O)c4ccc(OCCN5CCCCC5)cc4)cc3)n(C)c(=O)c12.Cl.
What is the InChIKey of 3,5-dimethyl-2-[[4-[4-(2-piperidin-1-ylethoxy)benzoyl]phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride?
The InChIKey is XWZVXXGZZQDZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S2.ClH/c1-20-18-36-27-25(20)28(34)31(2)29(30-27)37-19-21-6-8-22(9-7-21)26(33)23-10-12-24(13-11-23)35-17-16-32-14-4-3-5-15-32;/h6-13,18H,3-5,14-17,19H2,1-2H3;1H.
What are the key properties of 3,5-dimethyl-2-[[4-[4-(2-piperidin-1-ylethoxy)benzoyl]phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride?
3,5-dimethyl-2-[[4-[4-(2-piperidin-1-ylethoxy)benzoyl]phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride has a molecular weight of 570.18 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-[[4-[4-(2-piperidin-1-ylethoxy)benzoyl]phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 18919160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).