4-[(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1H-quinolin-2-one

C21H19N3OS2 — CID 1466839

IUPAC4-[(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1H-quinolin-2-one
SMILESCc1sc2nc(C3CC3)nc(SCc3cc(=O)[nH]c4ccccc34)c2c1C
InChIInChI=1S/C21H19N3OS2/c1-11-12(2)27-21-18(11)20(23-19(24-21)13-7-8-13)26-10-14-9-17(25)22-16-6-4-3-5-15(14)16/h3-6,9,13H,7-8,10H2,1-2H3,(H,22,25)
InChIKeyDSHDPTQHGGBGGR-UHFFFAOYSA-N
MW393.54 g/mol
LogP5.32
Rot. Bonds4

About 4-[(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1H-quinolin-2-one

4-[(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1H-quinolin-2-one (PubChem CID 1466839) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 4-[(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1H-quinolin-2-one
PubChem CID1466839
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name4-[(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1H-quinolin-2-one
SMILESCc1sc2nc(C3CC3)nc(SCc3cc(=O)[nH]c4ccccc34)c2c1C
InChIInChI=1S/C21H19N3OS2/c1-11-12(2)27-21-18(11)20(23-19(24-21)13-7-8-13)26-10-14-9-17(25)22-16-6-4-3-5-15(14)16/h3-6,9,13H,7-8,10H2,1-2H3,(H,22,25)
InChIKeyDSHDPTQHGGBGGR-UHFFFAOYSA-N
XLogP5.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.54
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1H-quinolin-2-one?
The IUPAC name of 4-[(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1H-quinolin-2-one (CID 1466839) is 4-[(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1H-quinolin-2-one is Cc1sc2nc(C3CC3)nc(SCc3cc(=O)[nH]c4ccccc34)c2c1C.
What is the InChIKey of 4-[(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1H-quinolin-2-one?
The InChIKey is DSHDPTQHGGBGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-11-12(2)27-21-18(11)20(23-19(24-21)13-7-8-13)26-10-14-9-17(25)22-16-6-4-3-5-15(14)16/h3-6,9,13H,7-8,10H2,1-2H3,(H,22,25).
What are the key properties of 4-[(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1H-quinolin-2-one?
4-[(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1H-quinolin-2-one has a molecular weight of 393.54 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 1466839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).