S-[3-[(2S)-2-[[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate

C29H38N6O6S — CID 18595853

IUPACS-[3-[(2S)-2-[[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
SMILESC/C=C/C(=O)N1CCN(c2nc(NC(=O)[C@@H]3CCCN3C(=O)C(C)CSC(C)=O)c3cc(OC)c(OC)cc3n2)CC1
InChIInChI=1S/C29H38N6O6S/c1-6-8-25(37)33-11-13-34(14-12-33)29-30-21-16-24(41-5)23(40-4)15-20(21)26(32-29)31-27(38)22-9-7-10-35(22)28(39)18(2)17-42-19(3)36/h6,8,15-16,18,22H,7,9-14,17H2,1-5H3,(H,30,31,32,38)/b8-6+/t18?,22-/m0/s1
InChIKeyKKLVQYJXVZBOPA-QLELZISVSA-N
MW598.73 g/mol
LogP2.72
Rot. Bonds9

About S-[3-[(2S)-2-[[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate

S-[3-[(2S)-2-[[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate (PubChem CID 18595853) has the molecular formula C29H38N6O6S and a molecular weight of 598.73 g/mol. Its IUPAC name is S-[3-[(2S)-2-[[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[(2S)-2-[[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
PubChem CID18595853
Molecular FormulaC29H38N6O6S
Molecular Weight598.73 g/mol
Exact Mass598.26
IUPAC NameS-[3-[(2S)-2-[[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
SMILESC/C=C/C(=O)N1CCN(c2nc(NC(=O)[C@@H]3CCCN3C(=O)C(C)CSC(C)=O)c3cc(OC)c(OC)cc3n2)CC1
InChIInChI=1S/C29H38N6O6S/c1-6-8-25(37)33-11-13-34(14-12-33)29-30-21-16-24(41-5)23(40-4)15-20(21)26(32-29)31-27(38)22-9-7-10-35(22)28(39)18(2)17-42-19(3)36/h6,8,15-16,18,22H,7,9-14,17H2,1-5H3,(H,30,31,32,38)/b8-6+/t18?,22-/m0/s1
InChIKeyKKLVQYJXVZBOPA-QLELZISVSA-N
XLogP2.72
TPSA134.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.73
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[3-[(2S)-2-[[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[3-[(2S)-2-[[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate;hydrate;hydrochloride
CID 88723306
S-[3-[2-[[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 88722918
S-[3-[(2S)-2-[[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate;hydrochloride
CID 88700900
S-[3-[(2S)-2-[[6,7-dimethoxy-2-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]quinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate;hydrochloride
CID 88710553
(2R)-N-[6,7-dimethoxy-2-(4-propanoylpiperazin-1-yl)quinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide
CID 57109452
(2R)-N-[2-[4-[(E)-but-2-enyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide
CID 88722752
ethyl 4-[6,7-dimethoxy-4-[[(2R)-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carbonyl]amino]quinazolin-2-yl]piperazine-1-carboxylate
CID 57050732
(2R)-N-[6,7-dimethoxy-2-[4-(3-phenylpropanoyl)piperazin-1-yl]quinazolin-4-yl]-1-(2-methyl-4-oxo-4-phenylbutanethioyl)pyrrolidine-2-carboxamide
CID 56998478
1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone
CID 71738547
N-[6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]quinazolin-4-yl]-3-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-4-carboxamide
CID 88702307
S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 14282330
1-[4-[6,7-dimethoxy-4-(methylamino)quinazolin-2-yl]piperazin-1-yl]-2-ethylpentan-1-one
CID 142514329

Frequently Asked Questions

What is the IUPAC name of S-[3-[(2S)-2-[[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The IUPAC name of S-[3-[(2S)-2-[[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate (CID 18595853) is S-[3-[(2S)-2-[[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[3-[(2S)-2-[[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[3-[(2S)-2-[[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate is C/C=C/C(=O)N1CCN(c2nc(NC(=O)[C@@H]3CCCN3C(=O)C(C)CSC(C)=O)c3cc(OC)c(OC)cc3n2)CC1.
What is the InChIKey of S-[3-[(2S)-2-[[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The InChIKey is KKLVQYJXVZBOPA-QLELZISVSA-N. The full InChI is InChI=1S/C29H38N6O6S/c1-6-8-25(37)33-11-13-34(14-12-33)29-30-21-16-24(41-5)23(40-4)15-20(21)26(32-29)31-27(38)22-9-7-10-35(22)28(39)18(2)17-42-19(3)36/h6,8,15-16,18,22H,7,9-14,17H2,1-5H3,(H,30,31,32,38)/b8-6+/t18?,22-/m0/s1.
What are the key properties of S-[3-[(2S)-2-[[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
S-[3-[(2S)-2-[[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate has a molecular weight of 598.73 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[(2S)-2-[[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate is sourced from PubChem (CID 18595853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).