N-[1-[4-[6-(2-chlorophenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]isoquinolin-6-yl]piperidin-4-yl]acetamide

C28H26ClN5O3S — CID 171902976

IUPACN-[1-[4-[6-(2-chlorophenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]isoquinolin-6-yl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2ccc3cncc(N4C(=O)NC5C=C(c6ccccc6Cl)SC5C4=O)c3c2)CC1
InChIInChI=1S/C28H26ClN5O3S/c1-16(35)31-18-8-10-33(11-9-18)19-7-6-17-14-30-15-24(21(17)12-19)34-27(36)26-23(32-28(34)37)13-25(38-26)20-4-2-3-5-22(20)29/h2-7,12-15,18,23,26H,8-11H2,1H3,(H,31,35)(H,32,37)
InChIKeyUHLRTNHWTHMRSH-UHFFFAOYSA-N
MW548.07 g/mol
LogP4.57
Rot. Bonds4

About N-[1-[4-[6-(2-chlorophenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]isoquinolin-6-yl]piperidin-4-yl]acetamide

N-[1-[4-[6-(2-chlorophenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]isoquinolin-6-yl]piperidin-4-yl]acetamide (PubChem CID 171902976) has the molecular formula C28H26ClN5O3S and a molecular weight of 548.07 g/mol. Its IUPAC name is N-[1-[4-[6-(2-chlorophenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]isoquinolin-6-yl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[6-(2-chlorophenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]isoquinolin-6-yl]piperidin-4-yl]acetamide
PubChem CID171902976
Molecular FormulaC28H26ClN5O3S
Molecular Weight548.07 g/mol
Exact Mass547.14
IUPAC NameN-[1-[4-[6-(2-chlorophenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]isoquinolin-6-yl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2ccc3cncc(N4C(=O)NC5C=C(c6ccccc6Cl)SC5C4=O)c3c2)CC1
InChIInChI=1S/C28H26ClN5O3S/c1-16(35)31-18-8-10-33(11-9-18)19-7-6-17-14-30-15-24(21(17)12-19)34-27(36)26-23(32-28(34)37)13-25(38-26)20-4-2-3-5-22(20)29/h2-7,12-15,18,23,26H,8-11H2,1H3,(H,31,35)(H,32,37)
InChIKeyUHLRTNHWTHMRSH-UHFFFAOYSA-N
XLogP4.57
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.07
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[4-[6-(2-chlorophenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]isoquinolin-6-yl]piperidin-4-yl]acetamide with MolForge

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Related Compounds

6-(2-chlorophenyl)-3-[6-(3-methoxyazetidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902987
6-(2-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902699
6-(2-chlorophenyl)-3-[6-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903007
6-(2-chlorophenyl)-3-[6-[(2-hydroxy-2-methylpropyl)amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902977
6-(2-chloro-5-methoxyphenyl)-3-[6-(3-methyl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903165
6-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methyl-5-oxomorpholin-4-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903133
6-(4-chloro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903260
6-[2-chloro-6-(3-cyclopropyl-1-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903094
6-[2-chloro-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902868
6-(2-chloro-4-methyl-3-pyridinyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902878
6-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902706
6-(2-chlorophenyl)-3-isoquinolin-4-yl-1-(2-methylindazol-6-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
CID 171902742

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[6-(2-chlorophenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]isoquinolin-6-yl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[4-[6-(2-chlorophenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]isoquinolin-6-yl]piperidin-4-yl]acetamide (CID 171902976) is N-[1-[4-[6-(2-chlorophenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]isoquinolin-6-yl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[4-[6-(2-chlorophenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]isoquinolin-6-yl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[4-[6-(2-chlorophenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]isoquinolin-6-yl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(c2ccc3cncc(N4C(=O)NC5C=C(c6ccccc6Cl)SC5C4=O)c3c2)CC1.
What is the InChIKey of N-[1-[4-[6-(2-chlorophenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]isoquinolin-6-yl]piperidin-4-yl]acetamide?
The InChIKey is UHLRTNHWTHMRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O3S/c1-16(35)31-18-8-10-33(11-9-18)19-7-6-17-14-30-15-24(21(17)12-19)34-27(36)26-23(32-28(34)37)13-25(38-26)20-4-2-3-5-22(20)29/h2-7,12-15,18,23,26H,8-11H2,1H3,(H,31,35)(H,32,37).
What are the key properties of N-[1-[4-[6-(2-chlorophenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]isoquinolin-6-yl]piperidin-4-yl]acetamide?
N-[1-[4-[6-(2-chlorophenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]isoquinolin-6-yl]piperidin-4-yl]acetamide has a molecular weight of 548.07 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[6-(2-chlorophenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]isoquinolin-6-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 171902976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).