(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-methylthiophene-2-carboxylate

C17H16N2O3S2 — CID 2364000

IUPAC(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C17H16N2O3S2/c1-9-6-7-23-14(9)17(21)22-8-12-18-15(20)13-10-4-2-3-5-11(10)24-16(13)19-12/h6-7H,2-5,8H2,1H3,(H,18,19,20)
InChIKeyIATNCEPQPBTXHW-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.59
Rot. Bonds3

About (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-methylthiophene-2-carboxylate

(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-methylthiophene-2-carboxylate (PubChem CID 2364000) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-methylthiophene-2-carboxylate
PubChem CID2364000
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C17H16N2O3S2/c1-9-6-7-23-14(9)17(21)22-8-12-18-15(20)13-10-4-2-3-5-11(10)24-16(13)19-12/h6-7H,2-5,8H2,1H3,(H,18,19,20)
InChIKeyIATNCEPQPBTXHW-UHFFFAOYSA-N
XLogP3.59
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-methylthiophene-2-carboxylate?
The IUPAC name of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-methylthiophene-2-carboxylate (CID 2364000) is (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-methylthiophene-2-carboxylate.
What is the SMILES notation for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-methylthiophene-2-carboxylate?
The canonical SMILES for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-methylthiophene-2-carboxylate?
The InChIKey is IATNCEPQPBTXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-9-6-7-23-14(9)17(21)22-8-12-18-15(20)13-10-4-2-3-5-11(10)24-16(13)19-12/h6-7H,2-5,8H2,1H3,(H,18,19,20).
What are the key properties of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-methylthiophene-2-carboxylate?
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-methylthiophene-2-carboxylate has a molecular weight of 360.46 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2364000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).