5-(4-chlorophenyl)-2-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C24H18ClN3O2S2 — CID 2574542

IUPAC5-(4-chlorophenyl)-2-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2c(C)cc(SCc3nc4scc(-c5ccc(Cl)cc5)c4c(=O)[nH]3)nc2c1
InChIInChI=1S/C24H18ClN3O2S2/c1-13-9-21(26-19-10-16(30-2)7-8-17(13)19)31-12-20-27-23(29)22-18(11-32-24(22)28-20)14-3-5-15(25)6-4-14/h3-11H,12H2,1-2H3,(H,27,28,29)
InChIKeyTWFHJIPMNYHFPQ-UHFFFAOYSA-N
MW480.01 g/mol
LogP6.46
Rot. Bonds5

About 5-(4-chlorophenyl)-2-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-chlorophenyl)-2-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2574542) has the molecular formula C24H18ClN3O2S2 and a molecular weight of 480.01 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2574542
Molecular FormulaC24H18ClN3O2S2
Molecular Weight480.01 g/mol
Exact Mass479.05
IUPAC Name5-(4-chlorophenyl)-2-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2c(C)cc(SCc3nc4scc(-c5ccc(Cl)cc5)c4c(=O)[nH]3)nc2c1
InChIInChI=1S/C24H18ClN3O2S2/c1-13-9-21(26-19-10-16(30-2)7-8-17(13)19)31-12-20-27-23(29)22-18(11-32-24(22)28-20)14-3-5-15(25)6-4-14/h3-11H,12H2,1-2H3,(H,27,28,29)
InChIKeyTWFHJIPMNYHFPQ-UHFFFAOYSA-N
XLogP6.46
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 2574542) is 5-(4-chlorophenyl)-2-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc2c(C)cc(SCc3nc4scc(-c5ccc(Cl)cc5)c4c(=O)[nH]3)nc2c1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is TWFHJIPMNYHFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O2S2/c1-13-9-21(26-19-10-16(30-2)7-8-17(13)19)31-12-20-27-23(29)22-18(11-32-24(22)28-20)14-3-5-15(25)6-4-14/h3-11H,12H2,1-2H3,(H,27,28,29).
What are the key properties of 5-(4-chlorophenyl)-2-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-chlorophenyl)-2-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 480.01 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[(7-methoxy-4-methylquinolin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2574542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).