(4-methyl-2-phenyl-5-pyrrol-1-ylthieno[2,3-d]pyrimidin-6-yl)-phenylmethanone

C24H17N3OS — CID 1022247

IUPAC(4-methyl-2-phenyl-5-pyrrol-1-ylthieno[2,3-d]pyrimidin-6-yl)-phenylmethanone
SMILESCc1nc(-c2ccccc2)nc2sc(C(=O)c3ccccc3)c(-n3cccc3)c12
InChIInChI=1S/C24H17N3OS/c1-16-19-20(27-14-8-9-15-27)22(21(28)17-10-4-2-5-11-17)29-24(19)26-23(25-16)18-12-6-3-7-13-18/h2-15H,1H3
InChIKeyTUQRDTLIORBHQK-UHFFFAOYSA-N
MW395.49 g/mol
LogP5.69
Rot. Bonds4

About (4-methyl-2-phenyl-5-pyrrol-1-ylthieno[2,3-d]pyrimidin-6-yl)-phenylmethanone

(4-methyl-2-phenyl-5-pyrrol-1-ylthieno[2,3-d]pyrimidin-6-yl)-phenylmethanone (PubChem CID 1022247) has the molecular formula C24H17N3OS and a molecular weight of 395.49 g/mol. Its IUPAC name is (4-methyl-2-phenyl-5-pyrrol-1-ylthieno[2,3-d]pyrimidin-6-yl)-phenylmethanone.

Molecular Properties

Compound Name(4-methyl-2-phenyl-5-pyrrol-1-ylthieno[2,3-d]pyrimidin-6-yl)-phenylmethanone
PubChem CID1022247
Molecular FormulaC24H17N3OS
Molecular Weight395.49 g/mol
Exact Mass395.11
IUPAC Name(4-methyl-2-phenyl-5-pyrrol-1-ylthieno[2,3-d]pyrimidin-6-yl)-phenylmethanone
SMILESCc1nc(-c2ccccc2)nc2sc(C(=O)c3ccccc3)c(-n3cccc3)c12
InChIInChI=1S/C24H17N3OS/c1-16-19-20(27-14-8-9-15-27)22(21(28)17-10-4-2-5-11-17)29-24(19)26-23(25-16)18-12-6-3-7-13-18/h2-15H,1H3
InChIKeyTUQRDTLIORBHQK-UHFFFAOYSA-N
XLogP5.69
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.49
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-phenyl-5-pyrrol-1-ylthieno[2,3-d]pyrimidin-6-yl)-phenylmethanone?
The IUPAC name of (4-methyl-2-phenyl-5-pyrrol-1-ylthieno[2,3-d]pyrimidin-6-yl)-phenylmethanone (CID 1022247) is (4-methyl-2-phenyl-5-pyrrol-1-ylthieno[2,3-d]pyrimidin-6-yl)-phenylmethanone.
What is the SMILES notation for (4-methyl-2-phenyl-5-pyrrol-1-ylthieno[2,3-d]pyrimidin-6-yl)-phenylmethanone?
The canonical SMILES for (4-methyl-2-phenyl-5-pyrrol-1-ylthieno[2,3-d]pyrimidin-6-yl)-phenylmethanone is Cc1nc(-c2ccccc2)nc2sc(C(=O)c3ccccc3)c(-n3cccc3)c12.
What is the InChIKey of (4-methyl-2-phenyl-5-pyrrol-1-ylthieno[2,3-d]pyrimidin-6-yl)-phenylmethanone?
The InChIKey is TUQRDTLIORBHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3OS/c1-16-19-20(27-14-8-9-15-27)22(21(28)17-10-4-2-5-11-17)29-24(19)26-23(25-16)18-12-6-3-7-13-18/h2-15H,1H3.
What are the key properties of (4-methyl-2-phenyl-5-pyrrol-1-ylthieno[2,3-d]pyrimidin-6-yl)-phenylmethanone?
(4-methyl-2-phenyl-5-pyrrol-1-ylthieno[2,3-d]pyrimidin-6-yl)-phenylmethanone has a molecular weight of 395.49 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-phenyl-5-pyrrol-1-ylthieno[2,3-d]pyrimidin-6-yl)-phenylmethanone is sourced from PubChem (CID 1022247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).