N-butyl-N-ethyl-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

C26H35N5O5S2 — CID 46504517

IUPACN-butyl-N-ethyl-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCCCCN(CC)C(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O
InChIInChI=1S/C26H35N5O5S2/c1-5-7-12-28(6-2)22(32)17-30-18-27-25-23(26(30)33)24(19(3)37-25)38(34,35)31-15-13-29(14-16-31)20-10-8-9-11-21(20)36-4/h8-11,18H,5-7,12-17H2,1-4H3
InChIKeyJLDHDMCQMULFAJ-UHFFFAOYSA-N
MW561.73 g/mol
LogP2.93
Rot. Bonds10

About N-butyl-N-ethyl-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-butyl-N-ethyl-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 46504517) has the molecular formula C26H35N5O5S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is N-butyl-N-ethyl-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-butyl-N-ethyl-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID46504517
Molecular FormulaC26H35N5O5S2
Molecular Weight561.73 g/mol
Exact Mass561.21
IUPAC NameN-butyl-N-ethyl-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCCCCN(CC)C(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O
InChIInChI=1S/C26H35N5O5S2/c1-5-7-12-28(6-2)22(32)17-30-18-27-25-23(26(30)33)24(19(3)37-25)38(34,35)31-15-13-29(14-16-31)20-10-8-9-11-21(20)36-4/h8-11,18H,5-7,12-17H2,1-4H3
InChIKeyJLDHDMCQMULFAJ-UHFFFAOYSA-N
XLogP2.93
TPSA105.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.73
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-methylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 46505204
2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4250141
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-morpholin-4-ylsulfonylthieno[2,3-d]pyrimidin-4-one
CID 15994132
N-[3-(N-ethyl-3-methylanilino)propyl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 46504528
5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 98183270
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 15994654
N-(3-methoxyphenyl)-2-[6-methyl-4-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-3-yl]acetamide
CID 46246220
N-butyl-N-ethyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 5323464
3-[2-(azepan-1-yl)-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 22427184
3-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthieno[2,3-d]pyrimidin-4-one
CID 15987682
N-butyl-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 4137612
N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-piperidin-1-ylsulfonylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 5128720

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-butyl-N-ethyl-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 46504517) is N-butyl-N-ethyl-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-butyl-N-ethyl-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-butyl-N-ethyl-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is CCCCN(CC)C(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O.
What is the InChIKey of N-butyl-N-ethyl-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is JLDHDMCQMULFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O5S2/c1-5-7-12-28(6-2)22(32)17-30-18-27-25-23(26(30)33)24(19(3)37-25)38(34,35)31-15-13-29(14-16-31)20-10-8-9-11-21(20)36-4/h8-11,18H,5-7,12-17H2,1-4H3.
What are the key properties of N-butyl-N-ethyl-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
N-butyl-N-ethyl-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 561.73 g/mol, XLogP of 2.93, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 46504517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).