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

C39H45ClN6O7S — CID 88710553

IUPACS-[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
SMILESCOc1cc2nc(N3CCN(C(=O)c4ccc(OCc5ccccc5)cc4)CC3)nc(NC(=O)[C@@H]3CCCN3C(=O)C(C)CSC(C)=O)c2cc1OC.Cl
InChIInChI=1S/C39H44N6O7S.ClH/c1-25(24-53-26(2)46)37(48)45-16-8-11-32(45)36(47)41-35-30-21-33(50-3)34(51-4)22-31(30)40-39(42-35)44-19-17-43(18-20-44)38(49)28-12-14-29(15-13-28)52-23-27-9-6-5-7-10-27;/h5-7,9-10,12-15,21-22,25,32H,8,11,16-20,23-24H2,1-4H3,(H,40,41,42,47);1H/t25?,32-;/m0./s1
InChIKeyJZZCYNKQTVMOFZ-CHFSVLFSSA-N
MW777.34 g/mol
LogP5.46
Rot. Bonds12

About 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

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 (PubChem CID 88710553) has the molecular formula C39H45ClN6O7S and a molecular weight of 777.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[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
PubChem CID88710553
Molecular FormulaC39H45ClN6O7S
Molecular Weight777.34 g/mol
Exact Mass776.28
IUPAC NameS-[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
SMILESCOc1cc2nc(N3CCN(C(=O)c4ccc(OCc5ccccc5)cc4)CC3)nc(NC(=O)[C@@H]3CCCN3C(=O)C(C)CSC(C)=O)c2cc1OC.Cl
InChIInChI=1S/C39H44N6O7S.ClH/c1-25(24-53-26(2)46)37(48)45-16-8-11-32(45)36(47)41-35-30-21-33(50-3)34(51-4)22-31(30)40-39(42-35)44-19-17-43(18-20-44)38(49)28-12-14-29(15-13-28)52-23-27-9-6-5-7-10-27;/h5-7,9-10,12-15,21-22,25,32H,8,11,16-20,23-24H2,1-4H3,(H,40,41,42,47);1H/t25?,32-;/m0./s1
InChIKeyJZZCYNKQTVMOFZ-CHFSVLFSSA-N
XLogP5.46
TPSA143.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.34
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2nc(N3CCN(C(=O)c4ccc(OCc5ccccc5)cc4)CC3)nc(NC(=O)[C@@H]3CCCN3C(=O)C(C)CSC(C)=O)c2cc1OC.Cl.
What is the InChIKey of 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?
The InChIKey is JZZCYNKQTVMOFZ-CHFSVLFSSA-N. The full InChI is InChI=1S/C39H44N6O7S.ClH/c1-25(24-53-26(2)46)37(48)45-16-8-11-32(45)36(47)41-35-30-21-33(50-3)34(51-4)22-31(30)40-39(42-35)44-19-17-43(18-20-44)38(49)28-12-14-29(15-13-28)52-23-27-9-6-5-7-10-27;/h5-7,9-10,12-15,21-22,25,32H,8,11,16-20,23-24H2,1-4H3,(H,40,41,42,47);1H/t25?,32-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 777.34 g/mol, XLogP of 5.46, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88710553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).