3-O-benzyl 1-O-methyl 2-[(S)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate

C27H21ClN2O4S2 — CID 102358302

IUPAC3-O-benzyl 1-O-methyl 2-[(S)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate
SMILESCOC(=O)C(C(=O)OCc1ccccc1)[C@H](Nc1nc2ccc(Cl)cc2s1)c1cc2ccccc2s1
InChIInChI=1S/C27H21ClN2O4S2/c1-33-25(31)23(26(32)34-15-16-7-3-2-4-8-16)24(22-13-17-9-5-6-10-20(17)35-22)30-27-29-19-12-11-18(28)14-21(19)36-27/h2-14,23-24H,15H2,1H3,(H,29,30)/t23?,24-/m1/s1
InChIKeySWEUDDRDQRMLMA-XMMISQBUSA-N
MW537.06 g/mol
LogP6.85
Rot. Bonds8

About 3-O-benzyl 1-O-methyl 2-[(S)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate

3-O-benzyl 1-O-methyl 2-[(S)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate (PubChem CID 102358302) has the molecular formula C27H21ClN2O4S2 and a molecular weight of 537.06 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl 2-[(S)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-methyl 2-[(S)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate
PubChem CID102358302
Molecular FormulaC27H21ClN2O4S2
Molecular Weight537.06 g/mol
Exact Mass536.06
IUPAC Name3-O-benzyl 1-O-methyl 2-[(S)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate
SMILESCOC(=O)C(C(=O)OCc1ccccc1)[C@H](Nc1nc2ccc(Cl)cc2s1)c1cc2ccccc2s1
InChIInChI=1S/C27H21ClN2O4S2/c1-33-25(31)23(26(32)34-15-16-7-3-2-4-8-16)24(22-13-17-9-5-6-10-20(17)35-22)30-27-29-19-12-11-18(28)14-21(19)36-27/h2-14,23-24H,15H2,1H3,(H,29,30)/t23?,24-/m1/s1
InChIKeySWEUDDRDQRMLMA-XMMISQBUSA-N
XLogP6.85
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.06
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-methyl 2-[(S)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate?
The IUPAC name of 3-O-benzyl 1-O-methyl 2-[(S)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate (CID 102358302) is 3-O-benzyl 1-O-methyl 2-[(S)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-methyl 2-[(S)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-methyl 2-[(S)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate is COC(=O)C(C(=O)OCc1ccccc1)[C@H](Nc1nc2ccc(Cl)cc2s1)c1cc2ccccc2s1.
What is the InChIKey of 3-O-benzyl 1-O-methyl 2-[(S)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate?
The InChIKey is SWEUDDRDQRMLMA-XMMISQBUSA-N. The full InChI is InChI=1S/C27H21ClN2O4S2/c1-33-25(31)23(26(32)34-15-16-7-3-2-4-8-16)24(22-13-17-9-5-6-10-20(17)35-22)30-27-29-19-12-11-18(28)14-21(19)36-27/h2-14,23-24H,15H2,1H3,(H,29,30)/t23?,24-/m1/s1.
What are the key properties of 3-O-benzyl 1-O-methyl 2-[(S)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate?
3-O-benzyl 1-O-methyl 2-[(S)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate has a molecular weight of 537.06 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-methyl 2-[(S)-1-benzothiophen-2-yl-[(6-chloro-1,3-benzothiazol-2-yl)amino]methyl]propanedioate is sourced from PubChem (CID 102358302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).