ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate

C34H32ClN5O5S3 — CID 157455506

IUPACethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)C1CCc2c(sc3ncnc(Cl)c23)C1.CCOC(=O)C1CCc2c(sc3ncnc(Nc4ccc5c(c4)SC(=O)C5)c23)C1
InChIInChI=1S/C21H19N3O3S2.C13H13ClN2O2S/c1-2-27-21(26)12-4-6-14-16(7-12)29-20-18(14)19(22-10-23-20)24-13-5-3-11-8-17(25)28-15(11)9-13;1-2-18-13(17)7-3-4-8-9(5-7)19-12-10(8)11(14)15-6-16-12/h3,5,9-10,12H,2,4,6-8H2,1H3,(H,22,23,24);6-7H,2-5H2,1H3
InChIKeyBTHQERPSKZJIRB-UHFFFAOYSA-N
MW722.31 g/mol
LogP7.29
Rot. Bonds6

About ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate

ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 157455506) has the molecular formula C34H32ClN5O5S3 and a molecular weight of 722.31 g/mol. Its IUPAC name is ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
PubChem CID157455506
Molecular FormulaC34H32ClN5O5S3
Molecular Weight722.31 g/mol
Exact Mass721.13
IUPAC Nameethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)C1CCc2c(sc3ncnc(Cl)c23)C1.CCOC(=O)C1CCc2c(sc3ncnc(Nc4ccc5c(c4)SC(=O)C5)c23)C1
InChIInChI=1S/C21H19N3O3S2.C13H13ClN2O2S/c1-2-27-21(26)12-4-6-14-16(7-12)29-20-18(14)19(22-10-23-20)24-13-5-3-11-8-17(25)28-15(11)9-13;1-2-18-13(17)7-3-4-8-9(5-7)19-12-10(8)11(14)15-6-16-12/h3,5,9-10,12H,2,4,6-8H2,1H3,(H,22,23,24);6-7H,2-5H2,1H3
InChIKeyBTHQERPSKZJIRB-UHFFFAOYSA-N
XLogP7.29
TPSA133.26 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.31
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate (CID 157455506) is ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate is CCOC(=O)C1CCc2c(sc3ncnc(Cl)c23)C1.CCOC(=O)C1CCc2c(sc3ncnc(Nc4ccc5c(c4)SC(=O)C5)c23)C1.
What is the InChIKey of ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is BTHQERPSKZJIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2.C13H13ClN2O2S/c1-2-27-21(26)12-4-6-14-16(7-12)29-20-18(14)19(22-10-23-20)24-13-5-3-11-8-17(25)28-15(11)9-13;1-2-18-13(17)7-3-4-8-9(5-7)19-12-10(8)11(14)15-6-16-12/h3,5,9-10,12H,2,4,6-8H2,1H3,(H,22,23,24);6-7H,2-5H2,1H3.
What are the key properties of ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 722.31 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 157455506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).