2-[1-[2-(5-chlorothiophen-2-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]-N-ethylacetamide

C22H21ClN4O3S2 — CID 118693434

IUPAC2-[1-[2-(5-chlorothiophen-2-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]-N-ethylacetamide
SMILESCCNC(=O)Cc1ccc2c(c1)CCN2c1nc(-c2ccc(Cl)s2)nc2c1CS(=O)(=O)C2
InChIInChI=1S/C22H21ClN4O3S2/c1-2-24-20(28)10-13-3-4-17-14(9-13)7-8-27(17)22-15-11-32(29,30)12-16(15)25-21(26-22)18-5-6-19(23)31-18/h3-6,9H,2,7-8,10-12H2,1H3,(H,24,28)
InChIKeyRGKCFQLVKIEIDX-UHFFFAOYSA-N
MW489.02 g/mol
LogP3.66
Rot. Bonds5

About 2-[1-[2-(5-chlorothiophen-2-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]-N-ethylacetamide

2-[1-[2-(5-chlorothiophen-2-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]-N-ethylacetamide (PubChem CID 118693434) has the molecular formula C22H21ClN4O3S2 and a molecular weight of 489.02 g/mol. Its IUPAC name is 2-[1-[2-(5-chlorothiophen-2-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[1-[2-(5-chlorothiophen-2-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]-N-ethylacetamide
PubChem CID118693434
Molecular FormulaC22H21ClN4O3S2
Molecular Weight489.02 g/mol
Exact Mass488.07
IUPAC Name2-[1-[2-(5-chlorothiophen-2-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]-N-ethylacetamide
SMILESCCNC(=O)Cc1ccc2c(c1)CCN2c1nc(-c2ccc(Cl)s2)nc2c1CS(=O)(=O)C2
InChIInChI=1S/C22H21ClN4O3S2/c1-2-24-20(28)10-13-3-4-17-14(9-13)7-8-27(17)22-15-11-32(29,30)12-16(15)25-21(26-22)18-5-6-19(23)31-18/h3-6,9H,2,7-8,10-12H2,1H3,(H,24,28)
InChIKeyRGKCFQLVKIEIDX-UHFFFAOYSA-N
XLogP3.66
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[2-(5-chlorothiophen-2-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]-N-ethylacetamide with MolForge

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Related Compounds

2-[[1-[2-(5-chlorothiophen-2-yl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N-ethylacetamide
CID 118693409
2-[1-[2-(5-fluorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]acetic acid
CID 118693334
2-[[1-[2-(5-chlorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-N-(oxetan-3-yl)acetamide
CID 118693465
2-[1-[2-(1-benzofuran-5-yl)-6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]acetic acid
CID 86305107
N-ethyl-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)acetamide
CID 115104802
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-phenylacetamide
CID 110483038
2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)ethyl]acetamide
CID 119509433
2-(7-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-ethylacetamide
CID 43446649
5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide
CID 158525759
2-[1-[2-(5-fluorothiophen-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2-oxo-3H-indol-5-yl]acetic acid
CID 118693330
1-amino-3-(1-methyl-2,3-dihydroindol-5-yl)propan-2-one
CID 82506730
6-amino-3-chloro-N-ethylpyridine-2-carboxamide
CID 62154853

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-chlorothiophen-2-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]-N-ethylacetamide?
The IUPAC name of 2-[1-[2-(5-chlorothiophen-2-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]-N-ethylacetamide (CID 118693434) is 2-[1-[2-(5-chlorothiophen-2-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[1-[2-(5-chlorothiophen-2-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]-N-ethylacetamide?
The canonical SMILES for 2-[1-[2-(5-chlorothiophen-2-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]-N-ethylacetamide is CCNC(=O)Cc1ccc2c(c1)CCN2c1nc(-c2ccc(Cl)s2)nc2c1CS(=O)(=O)C2.
What is the InChIKey of 2-[1-[2-(5-chlorothiophen-2-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]-N-ethylacetamide?
The InChIKey is RGKCFQLVKIEIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S2/c1-2-24-20(28)10-13-3-4-17-14(9-13)7-8-27(17)22-15-11-32(29,30)12-16(15)25-21(26-22)18-5-6-19(23)31-18/h3-6,9H,2,7-8,10-12H2,1H3,(H,24,28).
What are the key properties of 2-[1-[2-(5-chlorothiophen-2-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]-N-ethylacetamide?
2-[1-[2-(5-chlorothiophen-2-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]-N-ethylacetamide has a molecular weight of 489.02 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(5-chlorothiophen-2-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-2,3-dihydroindol-5-yl]-N-ethylacetamide is sourced from PubChem (CID 118693434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).