(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate

C28H27NO7S — CID 3801278

IUPAC(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOc1ccc2c(c1)c(=O)oc1c(C)c(OC(=O)C(CCSC)NC(=O)OCc3ccccc3)ccc12
InChIInChI=1S/C28H27NO7S/c1-17-24(12-11-21-20-10-9-19(33-2)15-22(20)26(30)36-25(17)21)35-27(31)23(13-14-37-3)29-28(32)34-16-18-7-5-4-6-8-18/h4-12,15,23H,13-14,16H2,1-3H3,(H,29,32)
InChIKeyZJDJWBJNZHGFSJ-UHFFFAOYSA-N
MW521.59 g/mol
LogP5.22
Rot. Bonds9

About (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate

(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 3801278) has the molecular formula C28H27NO7S and a molecular weight of 521.59 g/mol. Its IUPAC name is (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID3801278
Molecular FormulaC28H27NO7S
Molecular Weight521.59 g/mol
Exact Mass521.15
IUPAC Name(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOc1ccc2c(c1)c(=O)oc1c(C)c(OC(=O)C(CCSC)NC(=O)OCc3ccccc3)ccc12
InChIInChI=1S/C28H27NO7S/c1-17-24(12-11-21-20-10-9-19(33-2)15-22(20)26(30)36-25(17)21)35-27(31)23(13-14-37-3)29-28(32)34-16-18-7-5-4-6-8-18/h4-12,15,23H,13-14,16H2,1-3H3,(H,29,32)
InChIKeyZJDJWBJNZHGFSJ-UHFFFAOYSA-N
XLogP5.22
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(4-methyl-6-oxobenzo[c]chromen-3-yl) 5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 130455879
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 3344720
(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3823673
(3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 3755924
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 44722127
(2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate
CID 102428362
(4,8-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 3795924
(6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 2921184
8-methoxy-4-methyl-3-phenacyloxybenzo[c]chromen-6-one
CID 2185542
(4-methyl-6-oxobenzo[c]chromen-3-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7472257
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3338342
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384

Frequently Asked Questions

What is the IUPAC name of (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate (CID 3801278) is (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate is COc1ccc2c(c1)c(=O)oc1c(C)c(OC(=O)C(CCSC)NC(=O)OCc3ccccc3)ccc12.
What is the InChIKey of (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is ZJDJWBJNZHGFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO7S/c1-17-24(12-11-21-20-10-9-19(33-2)15-22(20)26(30)36-25(17)21)35-27(31)23(13-14-37-3)29-28(32)34-16-18-7-5-4-6-8-18/h4-12,15,23H,13-14,16H2,1-3H3,(H,29,32).
What are the key properties of (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate?
(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 521.59 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 3801278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).