2-[2-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide

C23H22N4O2S — CID 8868552

IUPAC2-[2-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide
SMILESCc1ccc([C@H](NCc2nc3ccccc3c(=O)n2CC(N)=O)c2cccs2)cc1
InChIInChI=1S/C23H22N4O2S/c1-15-8-10-16(11-9-15)22(19-7-4-12-30-19)25-13-21-26-18-6-3-2-5-17(18)23(29)27(21)14-20(24)28/h2-12,22,25H,13-14H2,1H3,(H2,24,28)/t22-/m0/s1
InChIKeyFMKRDZUTYVGKOU-QFIPXVFZSA-N
MW418.52 g/mol
LogP3.13
Rot. Bonds7

About 2-[2-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide

2-[2-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide (PubChem CID 8868552) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[2-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide
PubChem CID8868552
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name2-[2-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide
SMILESCc1ccc([C@H](NCc2nc3ccccc3c(=O)n2CC(N)=O)c2cccs2)cc1
InChIInChI=1S/C23H22N4O2S/c1-15-8-10-16(11-9-15)22(19-7-4-12-30-19)25-13-21-26-18-6-3-2-5-17(18)23(29)27(21)14-20(24)28/h2-12,22,25H,13-14H2,1H3,(H2,24,28)/t22-/m0/s1
InChIKeyFMKRDZUTYVGKOU-QFIPXVFZSA-N
XLogP3.13
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[[[(1R)-2-methyl-1-phenylpropyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide
CID 9132793
2-[2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide
CID 51565414
2-[4-oxo-2-[[1-(4-sulfamoylphenyl)ethylamino]methyl]quinazolin-3-yl]acetamide
CID 47010900
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46824508
N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 55575513
3-(2-methyl-4-oxoquinazolin-3-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]propanamide
CID 37126887
2-(4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 60601630
N-[(4-methylphenyl)methyl]-1-phenyl-1-thiophen-2-ylmethanamine
CID 43224410
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
CID 8923695
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 8695677
2-[2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]ethyl]isoindole-1,3-dione
CID 8866970
2-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
CID 24522184

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide?
The IUPAC name of 2-[2-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide (CID 8868552) is 2-[2-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide.
What is the SMILES notation for 2-[2-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide?
The canonical SMILES for 2-[2-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide is Cc1ccc([C@H](NCc2nc3ccccc3c(=O)n2CC(N)=O)c2cccs2)cc1.
What is the InChIKey of 2-[2-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide?
The InChIKey is FMKRDZUTYVGKOU-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-15-8-10-16(11-9-15)22(19-7-4-12-30-19)25-13-21-26-18-6-3-2-5-17(18)23(29)27(21)14-20(24)28/h2-12,22,25H,13-14H2,1H3,(H2,24,28)/t22-/m0/s1.
What are the key properties of 2-[2-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide?
2-[2-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide has a molecular weight of 418.52 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide is sourced from PubChem (CID 8868552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).