6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-one

C27H28BrClN4O4S — CID 147933040

IUPAC6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2cc(CN3CCN(Cc4ccoc4)CC3)c(Br)cc2c1=O
InChIInChI=1S/C27H28BrClN4O4S/c1-2-38(35,36)26-4-3-22(29)11-21(26)16-33-18-30-25-12-20(24(28)13-23(25)27(33)34)15-32-8-6-31(7-9-32)14-19-5-10-37-17-19/h3-5,10-13,17-18H,2,6-9,14-16H2,1H3
InChIKeyIKGCOIDZPXXJGG-UHFFFAOYSA-N
MW619.97 g/mol
LogP4.57
Rot. Bonds8

About 6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-one

6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-one (PubChem CID 147933040) has the molecular formula C27H28BrClN4O4S and a molecular weight of 619.97 g/mol. Its IUPAC name is 6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-one
PubChem CID147933040
Molecular FormulaC27H28BrClN4O4S
Molecular Weight619.97 g/mol
Exact Mass618.07
IUPAC Name6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2cc(CN3CCN(Cc4ccoc4)CC3)c(Br)cc2c1=O
InChIInChI=1S/C27H28BrClN4O4S/c1-2-38(35,36)26-4-3-22(29)11-21(26)16-33-18-30-25-12-20(24(28)13-23(25)27(33)34)15-32-8-6-31(7-9-32)14-19-5-10-37-17-19/h3-5,10-13,17-18H,2,6-9,14-16H2,1H3
InChIKeyIKGCOIDZPXXJGG-UHFFFAOYSA-N
XLogP4.57
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.97
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylic acid
CID 122504995
6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one
CID 160634346
tert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate
CID 122505168
3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042883
6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]methyl]quinazolin-4-one
CID 122519003
3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(3-piperidin-1-ylazetidin-1-yl)methyl]-6-(trifluoromethoxy)quinazolin-4-one
CID 122504874
tert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate
CID 118043088
6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one
CID 122505082
8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042778
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 122505159
4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid
CID 122505068
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-chloroquinazolin-4-one
CID 8005582

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-one (CID 147933040) is 6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2cc(CN3CCN(Cc4ccoc4)CC3)c(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-one?
The InChIKey is IKGCOIDZPXXJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClN4O4S/c1-2-38(35,36)26-4-3-22(29)11-21(26)16-33-18-30-25-12-20(24(28)13-23(25)27(33)34)15-32-8-6-31(7-9-32)14-19-5-10-37-17-19/h3-5,10-13,17-18H,2,6-9,14-16H2,1H3.
What are the key properties of 6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-one?
6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-one has a molecular weight of 619.97 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 147933040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).