benzhydryl (6R,7R)-7-amino-3-[(E)-2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C35H31N3O5S3 — CID 70248927

IUPACbenzhydryl (6R,7R)-7-amino-3-[(E)-2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESN[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C/Sc3cc(=O)c4ccc(N5CCOCC5)cc4s3)CS[C@H]12
InChIInChI=1S/C35H31N3O5S3/c36-30-33(40)38-31(35(41)43-32(22-7-3-1-4-8-22)23-9-5-2-6-10-23)24(21-45-34(30)38)13-18-44-29-20-27(39)26-12-11-25(19-28(26)46-29)37-14-16-42-17-15-37/h1-13,18-20,30,32,34H,14-17,21,36H2/b18-13+/t30-,34-/m1/s1
InChIKeyZDXILBZFRUPJEU-RLZMDALISA-N
MW669.85 g/mol
LogP5.53
Rot. Bonds8

About benzhydryl (6R,7R)-7-amino-3-[(E)-2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-amino-3-[(E)-2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70248927) has the molecular formula C35H31N3O5S3 and a molecular weight of 669.85 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-amino-3-[(E)-2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R,7R)-7-amino-3-[(E)-2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70248927
Molecular FormulaC35H31N3O5S3
Molecular Weight669.85 g/mol
Exact Mass669.14
IUPAC Namebenzhydryl (6R,7R)-7-amino-3-[(E)-2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESN[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C/Sc3cc(=O)c4ccc(N5CCOCC5)cc4s3)CS[C@H]12
InChIInChI=1S/C35H31N3O5S3/c36-30-33(40)38-31(35(41)43-32(22-7-3-1-4-8-22)23-9-5-2-6-10-23)24(21-45-34(30)38)13-18-44-29-20-27(39)26-12-11-25(19-28(26)46-29)37-14-16-42-17-15-37/h1-13,18-20,30,32,34H,14-17,21,36H2/b18-13+/t30-,34-/m1/s1
InChIKeyZDXILBZFRUPJEU-RLZMDALISA-N
XLogP5.53
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.85
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzhydryl (6R,7R)-7-amino-3-[(E)-2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzhydryl (6R)-8-oxo-3-[2-[4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139831180
benzhydryl 7-amino-3-[(E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12807641
benzhydryl (6R)-8-oxo-3-[2-(4-oxothiochromen-2-yl)sulfanylethenyl]-7-[[2-(1,3-thiazol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139831175
benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 53394822
benzhydryl (6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 86317153
benzhydryl (6S,7R)-7-amino-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54478388
benzhydryl (6R)-7-amino-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70388221
benzhydryl (6R)-7-amino-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131714377
dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 54206734
benzhydryl (6R,7R)-7-amino-3-[(E)-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67923921
benzhydryl (6S)-7-amino-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54118424
benzhydryl (6R,7R)-7-amino-8-oxo-3-[(Z)-2-(1H-pyrazol-4-yl)ethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139780121

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-amino-3-[(E)-2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R,7R)-7-amino-3-[(E)-2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70248927) is benzhydryl (6R,7R)-7-amino-3-[(E)-2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R,7R)-7-amino-3-[(E)-2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R,7R)-7-amino-3-[(E)-2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C/Sc3cc(=O)c4ccc(N5CCOCC5)cc4s3)CS[C@H]12.
What is the InChIKey of benzhydryl (6R,7R)-7-amino-3-[(E)-2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ZDXILBZFRUPJEU-RLZMDALISA-N. The full InChI is InChI=1S/C35H31N3O5S3/c36-30-33(40)38-31(35(41)43-32(22-7-3-1-4-8-22)23-9-5-2-6-10-23)24(21-45-34(30)38)13-18-44-29-20-27(39)26-12-11-25(19-28(26)46-29)37-14-16-42-17-15-37/h1-13,18-20,30,32,34H,14-17,21,36H2/b18-13+/t30-,34-/m1/s1.
What are the key properties of benzhydryl (6R,7R)-7-amino-3-[(E)-2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R,7R)-7-amino-3-[(E)-2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 669.85 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R,7R)-7-amino-3-[(E)-2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70248927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).