methyl (4R,7S)-2-amino-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate

C21H19NO4S — CID 92848482

IUPACmethyl (4R,7S)-2-amino-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccs1
InChIInChI=1S/C21H19NO4S/c1-25-21(24)19-18(16-8-5-9-27-16)17-14(23)10-13(11-15(17)26-20(19)22)12-6-3-2-4-7-12/h2-9,13,18H,10-11,22H2,1H3/t13-,18-/m1/s1
InChIKeyIPFLSNNLGQYQIY-FZKQIMNGSA-N
MW381.45 g/mol
LogP3.61
Rot. Bonds3

About methyl (4R,7S)-2-amino-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate

methyl (4R,7S)-2-amino-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 92848482) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is methyl (4R,7S)-2-amino-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R,7S)-2-amino-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID92848482
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Namemethyl (4R,7S)-2-amino-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccs1
InChIInChI=1S/C21H19NO4S/c1-25-21(24)19-18(16-8-5-9-27-16)17-14(23)10-13(11-15(17)26-20(19)22)12-6-3-2-4-7-12/h2-9,13,18H,10-11,22H2,1H3/t13-,18-/m1/s1
InChIKeyIPFLSNNLGQYQIY-FZKQIMNGSA-N
XLogP3.61
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (4R,7S)-2-amino-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate with MolForge

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Related Compounds

methyl (4R,7S)-2-amino-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 92698902
methyl (4R,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 1230470
methyl 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 3835924
(4S,7S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068056
(4S,7R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068058
(4S,7S)-2-amino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42533869
(4R,7S)-2-amino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42533868
(4R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 975050
N-[4-[(4S,7S)-2-amino-3-cyano-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide
CID 1068125
2-amino-4-(4-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2737891
(4S,7R)-2-amino-4-(4-methoxy-3-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068132
2-amino-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 46245176

Frequently Asked Questions

What is the IUPAC name of methyl (4R,7S)-2-amino-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of methyl (4R,7S)-2-amino-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 92848482) is methyl (4R,7S)-2-amino-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for methyl (4R,7S)-2-amino-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for methyl (4R,7S)-2-amino-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate is COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccs1.
What is the InChIKey of methyl (4R,7S)-2-amino-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is IPFLSNNLGQYQIY-FZKQIMNGSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-25-21(24)19-18(16-8-5-9-27-16)17-14(23)10-13(11-15(17)26-20(19)22)12-6-3-2-4-7-12/h2-9,13,18H,10-11,22H2,1H3/t13-,18-/m1/s1.
What are the key properties of methyl (4R,7S)-2-amino-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate?
methyl (4R,7S)-2-amino-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,7S)-2-amino-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 92848482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).