2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N,N-dipropylacetamide

C24H29N3O3S — CID 15989298

IUPAC2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CCCC3
InChIInChI=1S/C24H29N3O3S/c1-3-14-25(15-4-2)20(28)16-26-23-21(18-12-8-9-13-19(18)31-23)22(29)27(24(26)30)17-10-6-5-7-11-17/h5-7,10-11H,3-4,8-9,12-16H2,1-2H3
InChIKeyRCBKTQHCOLHUBO-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.74
Rot. Bonds7

About 2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N,N-dipropylacetamide

2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N,N-dipropylacetamide (PubChem CID 15989298) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N,N-dipropylacetamide.

Molecular Properties

Compound Name2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N,N-dipropylacetamide
PubChem CID15989298
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CCCC3
InChIInChI=1S/C24H29N3O3S/c1-3-14-25(15-4-2)20(28)16-26-23-21(18-12-8-9-13-19(18)31-23)22(29)27(24(26)30)17-10-6-5-7-11-17/h5-7,10-11H,3-4,8-9,12-16H2,1-2H3
InChIKeyRCBKTQHCOLHUBO-UHFFFAOYSA-N
XLogP3.74
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N,N-dipropylacetamide?
The IUPAC name of 2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N,N-dipropylacetamide (CID 15989298) is 2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N,N-dipropylacetamide.
What is the SMILES notation for 2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N,N-dipropylacetamide?
The canonical SMILES for 2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N,N-dipropylacetamide is CCCN(CCC)C(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CCCC3.
What is the InChIKey of 2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N,N-dipropylacetamide?
The InChIKey is RCBKTQHCOLHUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-3-14-25(15-4-2)20(28)16-26-23-21(18-12-8-9-13-19(18)31-23)22(29)27(24(26)30)17-10-6-5-7-11-17/h5-7,10-11H,3-4,8-9,12-16H2,1-2H3.
What are the key properties of 2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N,N-dipropylacetamide?
2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N,N-dipropylacetamide has a molecular weight of 439.58 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N,N-dipropylacetamide is sourced from PubChem (CID 15989298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).