(2S)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)butanamide

C29H38N4O6S — CID 98359712

IUPAC(2S)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)butanamide
SMILESCC[C@H](Sc1nc2ccccc2c(=O)n1CCC(=O)NCCc1ccc(OC)c(OC)c1)C(=O)NCCCOC
InChIInChI=1S/C29H38N4O6S/c1-5-25(27(35)31-15-8-18-37-2)40-29-32-22-10-7-6-9-21(22)28(36)33(29)17-14-26(34)30-16-13-20-11-12-23(38-3)24(19-20)39-4/h6-7,9-12,19,25H,5,8,13-18H2,1-4H3,(H,30,34)(H,31,35)/t25-/m0/s1
InChIKeyUWWVDXIFDLLPAB-VWLOTQADSA-N
MW570.71 g/mol
LogP3.19
Rot. Bonds16

About (2S)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)butanamide

(2S)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)butanamide (PubChem CID 98359712) has the molecular formula C29H38N4O6S and a molecular weight of 570.71 g/mol. Its IUPAC name is (2S)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)butanamide
PubChem CID98359712
Molecular FormulaC29H38N4O6S
Molecular Weight570.71 g/mol
Exact Mass570.25
IUPAC Name(2S)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)butanamide
SMILESCC[C@H](Sc1nc2ccccc2c(=O)n1CCC(=O)NCCc1ccc(OC)c(OC)c1)C(=O)NCCCOC
InChIInChI=1S/C29H38N4O6S/c1-5-25(27(35)31-15-8-18-37-2)40-29-32-22-10-7-6-9-21(22)28(36)33(29)17-14-26(34)30-16-13-20-11-12-23(38-3)24(19-20)39-4/h6-7,9-12,19,25H,5,8,13-18H2,1-4H3,(H,30,34)(H,31,35)/t25-/m0/s1
InChIKeyUWWVDXIFDLLPAB-VWLOTQADSA-N
XLogP3.19
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.71
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylquinazolin-3-yl]propanamide
CID 6616232
3-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 23883045
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylquinazolin-3-yl]propanamide
CID 46369775
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanamide
CID 46369792
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[(2S)-1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
CID 92853681
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[7-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 99669662
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide
CID 46369725
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-phenacylsulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
CID 46369873
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 119103707
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46624504
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1155446
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 4283443

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)butanamide?
The IUPAC name of (2S)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)butanamide (CID 98359712) is (2S)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)butanamide.
What is the SMILES notation for (2S)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)butanamide?
The canonical SMILES for (2S)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)butanamide is CC[C@H](Sc1nc2ccccc2c(=O)n1CCC(=O)NCCc1ccc(OC)c(OC)c1)C(=O)NCCCOC.
What is the InChIKey of (2S)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)butanamide?
The InChIKey is UWWVDXIFDLLPAB-VWLOTQADSA-N. The full InChI is InChI=1S/C29H38N4O6S/c1-5-25(27(35)31-15-8-18-37-2)40-29-32-22-10-7-6-9-21(22)28(36)33(29)17-14-26(34)30-16-13-20-11-12-23(38-3)24(19-20)39-4/h6-7,9-12,19,25H,5,8,13-18H2,1-4H3,(H,30,34)(H,31,35)/t25-/m0/s1.
What are the key properties of (2S)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)butanamide?
(2S)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)butanamide has a molecular weight of 570.71 g/mol, XLogP of 3.19, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)butanamide is sourced from PubChem (CID 98359712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).