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

C16H13ClN2O2S — CID 680861

IUPAC3-(3-chlorophenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCCC3
InChIInChI=1S/C16H13ClN2O2S/c17-9-4-3-5-10(8-9)19-15(20)13-11-6-1-2-7-12(11)22-14(13)18-16(19)21/h3-5,8H,1-2,6-7H2,(H,18,21)
InChIKeyGMTFRPATQXTLOV-UHFFFAOYSA-N
MW332.81 g/mol
LogP3.27
Rot. Bonds1

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

3-(3-chlorophenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 680861) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
PubChem CID680861
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name3-(3-chlorophenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCCC3
InChIInChI=1S/C16H13ClN2O2S/c17-9-4-3-5-10(8-9)19-15(20)13-11-6-1-2-7-12(11)22-14(13)18-16(19)21/h3-5,8H,1-2,6-7H2,(H,18,21)
InChIKeyGMTFRPATQXTLOV-UHFFFAOYSA-N
XLogP3.27
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-(4-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 902214
SODIUM 4-OXO-3-PH-3,4,5,6,78-HEXAHYDRO(1)BENZOTHIENO(2,3-D)PYRIMIDINE-2-THIOLATE
CID 126958698
4-(1-propylindol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
CID 170792945
11-phenyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 743434
4-(3,4-dimethylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 15988230
1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid
CID 58331553
N-cyclopropyl-5-(3,5-dioxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-4-yl)-1H-indole-2-carboxamide
CID 170793061
4-(7-pyridin-3-yl-1H-indol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
CID 170793003
3-(3-chlorophenyl)-5-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 2348091
2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1221225
N-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide
CID 31887400
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2368906

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (CID 680861) is 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is O=c1[nH]c2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCCC3.
What is the InChIKey of 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is GMTFRPATQXTLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c17-9-4-3-5-10(8-9)19-15(20)13-11-6-1-2-7-12(11)22-14(13)18-16(19)21/h3-5,8H,1-2,6-7H2,(H,18,21).
What are the key properties of 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
3-(3-chlorophenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 332.81 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 680861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).