(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C19H17ClN2O4S — CID 42921232

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCc1sc2nc(COC(=O)C3COc4ccc(Cl)cc4C3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H17ClN2O4S/c1-9-10(2)27-18-16(9)17(23)21-15(22-18)8-26-19(24)12-5-11-6-13(20)3-4-14(11)25-7-12/h3-4,6,12H,5,7-8H2,1-2H3,(H,21,22,23)
InChIKeyZKUKNJCVKBGFFP-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.55
Rot. Bonds3

About (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 42921232) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID42921232
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCc1sc2nc(COC(=O)C3COc4ccc(Cl)cc4C3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H17ClN2O4S/c1-9-10(2)27-18-16(9)17(23)21-15(22-18)8-26-19(24)12-5-11-6-13(20)3-4-14(11)25-7-12/h3-4,6,12H,5,7-8H2,1-2H3,(H,21,22,23)
InChIKeyZKUKNJCVKBGFFP-UHFFFAOYSA-N
XLogP3.55
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 42921232) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is Cc1sc2nc(COC(=O)C3COc4ccc(Cl)cc4C3)[nH]c(=O)c2c1C.
What is the InChIKey of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is ZKUKNJCVKBGFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-9-10(2)27-18-16(9)17(23)21-15(22-18)8-26-19(24)12-5-11-6-13(20)3-4-14(11)25-7-12/h3-4,6,12H,5,7-8H2,1-2H3,(H,21,22,23).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 404.88 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 42921232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).