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

C34H43ClN6O8S — CID 88700900

IUPACS-[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
SMILESCOc1ccc(C(=O)N2CCN(c3nc(NC(=O)[C@@H]4CCCN4C(=O)C(C)CSC(C)=O)c4cc(OC)c(OC)cc4n3)CC2)cc1OC.Cl
InChIInChI=1S/C34H42N6O8S.ClH/c1-20(19-49-21(2)41)32(43)40-11-7-8-25(40)31(42)36-30-23-17-28(47-5)29(48-6)18-24(23)35-34(37-30)39-14-12-38(13-15-39)33(44)22-9-10-26(45-3)27(16-22)46-4;/h9-10,16-18,20,25H,7-8,11-15,19H2,1-6H3,(H,35,36,37,42);1H/t20?,25-;/m0./s1
InChIKeyOBMKGKVLKQTKAN-ANXYTEBKSA-N
MW731.27 g/mol
LogP3.89
Rot. Bonds11

About 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

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 (PubChem CID 88700900) has the molecular formula C34H43ClN6O8S and a molecular weight of 731.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[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
PubChem CID88700900
Molecular FormulaC34H43ClN6O8S
Molecular Weight731.27 g/mol
Exact Mass730.26
IUPAC NameS-[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
SMILESCOc1ccc(C(=O)N2CCN(c3nc(NC(=O)[C@@H]4CCCN4C(=O)C(C)CSC(C)=O)c4cc(OC)c(OC)cc4n3)CC2)cc1OC.Cl
InChIInChI=1S/C34H42N6O8S.ClH/c1-20(19-49-21(2)41)32(43)40-11-7-8-25(40)31(42)36-30-23-17-28(47-5)29(48-6)18-24(23)35-34(37-30)39-14-12-38(13-15-39)33(44)22-9-10-26(45-3)27(16-22)46-4;/h9-10,16-18,20,25H,7-8,11-15,19H2,1-6H3,(H,35,36,37,42);1H/t20?,25-;/m0./s1
InChIKeyOBMKGKVLKQTKAN-ANXYTEBKSA-N
XLogP3.89
TPSA152.73 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.27
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[(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-[(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
(2R)-N-[6,7-dimethoxy-2-(4-propanoylpiperazin-1-yl)quinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide
CID 57109452
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
(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
1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone
CID 71738547
S-[3-[4-[[6,7-dimethoxy-2-[4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]quinazolin-4-yl]carbamoyl]-1,3-thiazolidin-3-yl]-3-oxopropyl] benzenecarbothioate
CID 88701505
N-(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)acetamide
CID 616327
ethyl 4-[[6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-yl]amino]piperidine-1-carboxylate
CID 44561028

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)N2CCN(c3nc(NC(=O)[C@@H]4CCCN4C(=O)C(C)CSC(C)=O)c4cc(OC)c(OC)cc4n3)CC2)cc1OC.Cl.
What is the InChIKey of 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?
The InChIKey is OBMKGKVLKQTKAN-ANXYTEBKSA-N. The full InChI is InChI=1S/C34H42N6O8S.ClH/c1-20(19-49-21(2)41)32(43)40-11-7-8-25(40)31(42)36-30-23-17-28(47-5)29(48-6)18-24(23)35-34(37-30)39-14-12-38(13-15-39)33(44)22-9-10-26(45-3)27(16-22)46-4;/h9-10,16-18,20,25H,7-8,11-15,19H2,1-6H3,(H,35,36,37,42);1H/t20?,25-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 731.27 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88700900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).