3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N,N,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C22H26ClN5O2S — CID 22464783

IUPAC3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N,N,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(C)C)sc2ncn(CCN3CCN(c4ccccc4Cl)CC3)c(=O)c12
InChIInChI=1S/C22H26ClN5O2S/c1-15-18-20(31-19(15)22(30)25(2)3)24-14-28(21(18)29)13-10-26-8-11-27(12-9-26)17-7-5-4-6-16(17)23/h4-7,14H,8-13H2,1-3H3
InChIKeyQKWIXPPGDNMKAL-UHFFFAOYSA-N
MW460.00 g/mol
LogP2.94
Rot. Bonds5

About 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N,N,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N,N,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 22464783) has the molecular formula C22H26ClN5O2S and a molecular weight of 460.00 g/mol. Its IUPAC name is 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N,N,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N,N,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID22464783
Molecular FormulaC22H26ClN5O2S
Molecular Weight460.00 g/mol
Exact Mass459.15
IUPAC Name3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N,N,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(C)C)sc2ncn(CCN3CCN(c4ccccc4Cl)CC3)c(=O)c12
InChIInChI=1S/C22H26ClN5O2S/c1-15-18-20(31-19(15)22(30)25(2)3)24-14-28(21(18)29)13-10-26-8-11-27(12-9-26)17-7-5-4-6-16(17)23/h4-7,14H,8-13H2,1-3H3
InChIKeyQKWIXPPGDNMKAL-UHFFFAOYSA-N
XLogP2.94
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N,5-trimethyl-4-oxo-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 22464669
3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 23996004
3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496515
6-acetyl-5-methyl-3-(2-morpholin-4-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 19244973
5-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4640999
2-[6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 25113776
11-methyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;dihydrochloride
CID 22464830
N-benzyl-N,5-dimethyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 23793202
ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55482037
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55634026
3-benzyl-N-ethyl-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 110498125
3-[(2-chlorophenyl)methyl]-5-methyl-N-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3551376

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N,N,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N,N,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 22464783) is 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N,N,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N,N,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N,N,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)N(C)C)sc2ncn(CCN3CCN(c4ccccc4Cl)CC3)c(=O)c12.
What is the InChIKey of 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N,N,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is QKWIXPPGDNMKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2S/c1-15-18-20(31-19(15)22(30)25(2)3)24-14-28(21(18)29)13-10-26-8-11-27(12-9-26)17-7-5-4-6-16(17)23/h4-7,14H,8-13H2,1-3H3.
What are the key properties of 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N,N,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N,N,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 460.00 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-N,N,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 22464783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).