(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C17H14ClN3O4S — CID 8651166

IUPAC(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCc1cc(=O)n2nc(COC(=O)[C@@H]3COc4ccc(Cl)cc4C3)sc2n1
InChIInChI=1S/C17H14ClN3O4S/c1-9-4-15(22)21-17(19-9)26-14(20-21)8-25-16(23)11-5-10-6-12(18)2-3-13(10)24-7-11/h2-4,6,11H,5,7-8H2,1H3/t11-/m0/s1
InChIKeyRSFWLJDMMWOSOC-NSHDSACASA-N
MW391.84 g/mol
LogP2.41
Rot. Bonds3

About (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 8651166) has the molecular formula C17H14ClN3O4S and a molecular weight of 391.84 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID8651166
Molecular FormulaC17H14ClN3O4S
Molecular Weight391.84 g/mol
Exact Mass391.04
IUPAC Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCc1cc(=O)n2nc(COC(=O)[C@@H]3COc4ccc(Cl)cc4C3)sc2n1
InChIInChI=1S/C17H14ClN3O4S/c1-9-4-15(22)21-17(19-9)26-14(20-21)8-25-16(23)11-5-10-6-12(18)2-3-13(10)24-7-11/h2-4,6,11H,5,7-8H2,1H3/t11-/m0/s1
InChIKeyRSFWLJDMMWOSOC-NSHDSACASA-N
XLogP2.41
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 8651166) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is Cc1cc(=O)n2nc(COC(=O)[C@@H]3COc4ccc(Cl)cc4C3)sc2n1.
What is the InChIKey of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is RSFWLJDMMWOSOC-NSHDSACASA-N. The full InChI is InChI=1S/C17H14ClN3O4S/c1-9-4-15(22)21-17(19-9)26-14(20-21)8-25-16(23)11-5-10-6-12(18)2-3-13(10)24-7-11/h2-4,6,11H,5,7-8H2,1H3/t11-/m0/s1.
What are the key properties of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 391.84 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 8651166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).