4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-7-methoxychromen-2-one

C19H16N2O4S — CID 4571185

IUPAC4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(COc3ncnc4sc(C)c(C)c34)cc(=O)oc2c1
InChIInChI=1S/C19H16N2O4S/c1-10-11(2)26-19-17(10)18(20-9-21-19)24-8-12-6-16(22)25-15-7-13(23-3)4-5-14(12)15/h4-7,9H,8H2,1-3H3
InChIKeyNVHMUKIZIBYJEF-UHFFFAOYSA-N
MW368.41 g/mol
LogP4.00
Rot. Bonds4

About 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-7-methoxychromen-2-one

4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-7-methoxychromen-2-one (PubChem CID 4571185) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-7-methoxychromen-2-one
PubChem CID4571185
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(COc3ncnc4sc(C)c(C)c34)cc(=O)oc2c1
InChIInChI=1S/C19H16N2O4S/c1-10-11(2)26-19-17(10)18(20-9-21-19)24-8-12-6-16(22)25-15-7-13(23-3)4-5-14(12)15/h4-7,9H,8H2,1-3H3
InChIKeyNVHMUKIZIBYJEF-UHFFFAOYSA-N
XLogP4.00
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 4802322
4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one
CID 7818890
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
4-[(2,4-dichlorophenyl)methoxy]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 3298243
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
4-[(2-chlorophenyl)methoxy]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 2484158
7-methoxy-4-[[4-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]chromen-2-one
CID 7908166
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7905068
methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-4-methoxybenzoate
CID 9250705
4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
CID 27149617
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708

Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-7-methoxychromen-2-one (CID 4571185) is 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-7-methoxychromen-2-one is COc1ccc2c(COc3ncnc4sc(C)c(C)c34)cc(=O)oc2c1.
What is the InChIKey of 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-7-methoxychromen-2-one?
The InChIKey is NVHMUKIZIBYJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-10-11(2)26-19-17(10)18(20-9-21-19)24-8-12-6-16(22)25-15-7-13(23-3)4-5-14(12)15/h4-7,9H,8H2,1-3H3.
What are the key properties of 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-7-methoxychromen-2-one?
4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-7-methoxychromen-2-one has a molecular weight of 368.41 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-7-methoxychromen-2-one is sourced from PubChem (CID 4571185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).