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

C29H41ClN6O7S — CID 88723306

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;hydrate;hydrochloride
SMILESC/C=C/C(=O)N1CCN(c2nc(NC(=O)[C@@H]3CCCN3C(=O)C(C)CSC(C)=O)c3cc(OC)c(OC)cc3n2)CC1.Cl.O
InChIInChI=1S/C29H38N6O6S.ClH.H2O/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);1H;1H2/b8-6+;;/t18?,22-;;/m0../s1
InChIKeyOIQXYOYGQNXTEF-XSODTUNKSA-N
MW653.20 g/mol
LogP2.31
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;hydrate;hydrochloride

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 (PubChem CID 88723306) has the molecular formula C29H41ClN6O7S and a molecular weight of 653.20 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;hydrate;hydrochloride.

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;hydrate;hydrochloride
PubChem CID88723306
Molecular FormulaC29H41ClN6O7S
Molecular Weight653.20 g/mol
Exact Mass652.24
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;hydrate;hydrochloride
SMILESC/C=C/C(=O)N1CCN(c2nc(NC(=O)[C@@H]3CCCN3C(=O)C(C)CSC(C)=O)c3cc(OC)c(OC)cc3n2)CC1.Cl.O
InChIInChI=1S/C29H38N6O6S.ClH.H2O/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);1H;1H2/b8-6+;;/t18?,22-;;/m0../s1
InChIKeyOIQXYOYGQNXTEF-XSODTUNKSA-N
XLogP2.31
TPSA165.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.20
LogP ≤ 52.31
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;hydrate;hydrochloride with MolForge

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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
CID 18595853
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;hydrate;hydrochloride?
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;hydrate;hydrochloride (CID 88723306) 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;hydrate;hydrochloride.
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;hydrate;hydrochloride?
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;hydrate;hydrochloride 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.Cl.O.
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;hydrate;hydrochloride?
The InChIKey is OIQXYOYGQNXTEF-XSODTUNKSA-N. The full InChI is InChI=1S/C29H38N6O6S.ClH.H2O/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);1H;1H2/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;hydrate;hydrochloride?
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 has a molecular weight of 653.20 g/mol, XLogP of 2.31, 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;hydrate;hydrochloride is sourced from PubChem (CID 88723306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).