2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one

C26H34N4O3S — CID 4805168

IUPAC2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c(C)n1C(C)C
InChIInChI=1S/C26H34N4O3S/c1-18(2)30-19(3)16-22(20(30)4)24(31)17-34-26-27-23-9-6-5-8-21(23)25(32)29(26)11-7-10-28-12-14-33-15-13-28/h5-6,8-9,16,18H,7,10-15,17H2,1-4H3
InChIKeyPNTPASHPNHCBLE-UHFFFAOYSA-N
MW482.65 g/mol
LogP4.09
Rot. Bonds9

About 2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one

2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one (PubChem CID 4805168) has the molecular formula C26H34N4O3S and a molecular weight of 482.65 g/mol. Its IUPAC name is 2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
PubChem CID4805168
Molecular FormulaC26H34N4O3S
Molecular Weight482.65 g/mol
Exact Mass482.24
IUPAC Name2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c(C)n1C(C)C
InChIInChI=1S/C26H34N4O3S/c1-18(2)30-19(3)16-22(20(30)4)24(31)17-34-26-27-23-9-6-5-8-21(23)25(32)29(26)11-7-10-28-12-14-33-15-13-28/h5-6,8-9,16,18H,7,10-15,17H2,1-4H3
InChIKeyPNTPASHPNHCBLE-UHFFFAOYSA-N
XLogP4.09
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one?
The IUPAC name of 2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one (CID 4805168) is 2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one is Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c(C)n1C(C)C.
What is the InChIKey of 2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one?
The InChIKey is PNTPASHPNHCBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S/c1-18(2)30-19(3)16-22(20(30)4)24(31)17-34-26-27-23-9-6-5-8-21(23)25(32)29(26)11-7-10-28-12-14-33-15-13-28/h5-6,8-9,16,18H,7,10-15,17H2,1-4H3.
What are the key properties of 2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one?
2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one has a molecular weight of 482.65 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one is sourced from PubChem (CID 4805168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).