3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

C18H18N2O3S — CID 4647535

IUPAC3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(=O)[nH]c3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C18H18N2O3S/c1-2-23-12-9-7-11(8-10-12)20-17(21)15-13-5-3-4-6-14(13)24-16(15)19-18(20)22/h7-10H,2-6H2,1H3,(H,19,22)
InChIKeyPMDNFQUICDVOML-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.02
Rot. Bonds3

About 3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 4647535) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
PubChem CID4647535
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(=O)[nH]c3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C18H18N2O3S/c1-2-23-12-9-7-11(8-10-12)20-17(21)15-13-5-3-4-6-14(13)24-16(15)19-18(20)22/h7-10H,2-6H2,1H3,(H,19,22)
InChIKeyPMDNFQUICDVOML-UHFFFAOYSA-N
XLogP3.02
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (CID 4647535) is 3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is CCOc1ccc(-n2c(=O)[nH]c3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is PMDNFQUICDVOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-2-23-12-9-7-11(8-10-12)20-17(21)15-13-5-3-4-6-14(13)24-16(15)19-18(20)22/h7-10H,2-6H2,1H3,(H,19,22).
What are the key properties of 3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 342.42 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 4647535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).