methyl 5-[2-[4-[(3S)-4-[3-[2-(2-cyanothiophen-3-yl)ethynyl]phenyl]-3-hydroxybutyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate

C28H27N3O4S3 — CID 142613858

IUPACmethyl 5-[2-[4-[(3S)-4-[3-[2-(2-cyanothiophen-3-yl)ethynyl]phenyl]-3-hydroxybutyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCN2C(=O)SCCN2CC[C@@H](O)Cc2cccc(C#Cc3ccsc3C#N)c2)s1
InChIInChI=1S/C28H27N3O4S3/c1-35-27(33)25-8-7-24(38-25)10-13-31-28(34)37-16-14-30(31)12-9-23(32)18-21-4-2-3-20(17-21)5-6-22-11-15-36-26(22)19-29/h2-4,7-8,11,15,17,23,32H,9-10,12-14,16,18H2,1H3/t23-/m1/s1
InChIKeyZPRAVBDJPYTDIA-HSZRJFAPSA-N
MW565.74 g/mol
LogP4.79
Rot. Bonds9

About methyl 5-[2-[4-[(3S)-4-[3-[2-(2-cyanothiophen-3-yl)ethynyl]phenyl]-3-hydroxybutyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate

methyl 5-[2-[4-[(3S)-4-[3-[2-(2-cyanothiophen-3-yl)ethynyl]phenyl]-3-hydroxybutyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate (PubChem CID 142613858) has the molecular formula C28H27N3O4S3 and a molecular weight of 565.74 g/mol. Its IUPAC name is methyl 5-[2-[4-[(3S)-4-[3-[2-(2-cyanothiophen-3-yl)ethynyl]phenyl]-3-hydroxybutyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[4-[(3S)-4-[3-[2-(2-cyanothiophen-3-yl)ethynyl]phenyl]-3-hydroxybutyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate
PubChem CID142613858
Molecular FormulaC28H27N3O4S3
Molecular Weight565.74 g/mol
Exact Mass565.12
IUPAC Namemethyl 5-[2-[4-[(3S)-4-[3-[2-(2-cyanothiophen-3-yl)ethynyl]phenyl]-3-hydroxybutyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCN2C(=O)SCCN2CC[C@@H](O)Cc2cccc(C#Cc3ccsc3C#N)c2)s1
InChIInChI=1S/C28H27N3O4S3/c1-35-27(33)25-8-7-24(38-25)10-13-31-28(34)37-16-14-30(31)12-9-23(32)18-21-4-2-3-20(17-21)5-6-22-11-15-36-26(22)19-29/h2-4,7-8,11,15,17,23,32H,9-10,12-14,16,18H2,1H3/t23-/m1/s1
InChIKeyZPRAVBDJPYTDIA-HSZRJFAPSA-N
XLogP4.79
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 5-[2-[4-[(3S)-4-[3-[2-(2-cyanothiophen-3-yl)ethynyl]phenyl]-3-hydroxybutyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[4-[(3S)-4-[3-[2-(2-cyanothiophen-3-yl)ethynyl]phenyl]-3-hydroxybutyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[2-[4-[(3S)-4-[3-[2-(2-cyanothiophen-3-yl)ethynyl]phenyl]-3-hydroxybutyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate (CID 142613858) is methyl 5-[2-[4-[(3S)-4-[3-[2-(2-cyanothiophen-3-yl)ethynyl]phenyl]-3-hydroxybutyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[4-[(3S)-4-[3-[2-(2-cyanothiophen-3-yl)ethynyl]phenyl]-3-hydroxybutyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[2-[4-[(3S)-4-[3-[2-(2-cyanothiophen-3-yl)ethynyl]phenyl]-3-hydroxybutyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCN2C(=O)SCCN2CC[C@@H](O)Cc2cccc(C#Cc3ccsc3C#N)c2)s1.
What is the InChIKey of methyl 5-[2-[4-[(3S)-4-[3-[2-(2-cyanothiophen-3-yl)ethynyl]phenyl]-3-hydroxybutyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate?
The InChIKey is ZPRAVBDJPYTDIA-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H27N3O4S3/c1-35-27(33)25-8-7-24(38-25)10-13-31-28(34)37-16-14-30(31)12-9-23(32)18-21-4-2-3-20(17-21)5-6-22-11-15-36-26(22)19-29/h2-4,7-8,11,15,17,23,32H,9-10,12-14,16,18H2,1H3/t23-/m1/s1.
What are the key properties of methyl 5-[2-[4-[(3S)-4-[3-[2-(2-cyanothiophen-3-yl)ethynyl]phenyl]-3-hydroxybutyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate?
methyl 5-[2-[4-[(3S)-4-[3-[2-(2-cyanothiophen-3-yl)ethynyl]phenyl]-3-hydroxybutyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate has a molecular weight of 565.74 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[4-[(3S)-4-[3-[2-(2-cyanothiophen-3-yl)ethynyl]phenyl]-3-hydroxybutyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate is sourced from PubChem (CID 142613858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).