methyl 2-[(8-oxo-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate

C22H22N4O4S2 — CID 3640565

IUPACmethyl 2-[(8-oxo-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)COC(C(C)C)C4
InChIInChI=1S/C22H22N4O4S2/c1-12(2)15-9-14-16(10-30-15)32-20-18(14)19(28)25(13-7-5-4-6-8-13)21-23-24-22(26(20)21)31-11-17(27)29-3/h4-8,12,15H,9-11H2,1-3H3
InChIKeyQANRHDQKBGTNTM-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.46
Rot. Bonds5

About methyl 2-[(8-oxo-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate

methyl 2-[(8-oxo-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate (PubChem CID 3640565) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is methyl 2-[(8-oxo-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(8-oxo-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate
PubChem CID3640565
Molecular FormulaC22H22N4O4S2
Molecular Weight470.58 g/mol
Exact Mass470.11
IUPAC Namemethyl 2-[(8-oxo-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)COC(C(C)C)C4
InChIInChI=1S/C22H22N4O4S2/c1-12(2)15-9-14-16(10-30-15)32-20-18(14)19(28)25(13-7-5-4-6-8-13)21-23-24-22(26(20)21)31-11-17(27)29-3/h4-8,12,15H,9-11H2,1-3H3
InChIKeyQANRHDQKBGTNTM-UHFFFAOYSA-N
XLogP3.46
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[(8-oxo-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[(12R)-7-benzyl-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetate
CID 25418859
ethyl 2-[[(12R)-7-(3-methylphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetate
CID 1394422
ethyl 2-[[(12R)-7-benzyl-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetate
CID 1393225
ethyl 2-[(7-benzyl-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate
CID 3792125
3-ethylsulfanyl-7-(4-methoxyphenyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3319947
3-methyl-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 659649
2-[[(12S)-7-(3-methylphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-N-[(2S)-1-phenylpropan-2-yl]acetamide
CID 2196895
N-benzyl-2-[[7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide
CID 3466071
N-benzyl-2-[[(12S)-8-oxo-7-(2-phenylethyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetamide
CID 1402602
7-(3-methylphenyl)-3-(3-phenylprop-2-enylsulfanyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3756309
(12R)-7-benzyl-3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 98050518
methyl 2-[(4-benzyl-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate
CID 2929758

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8-oxo-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(8-oxo-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate (CID 3640565) is methyl 2-[(8-oxo-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(8-oxo-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(8-oxo-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate is COC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)COC(C(C)C)C4.
What is the InChIKey of methyl 2-[(8-oxo-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate?
The InChIKey is QANRHDQKBGTNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c1-12(2)15-9-14-16(10-30-15)32-20-18(14)19(28)25(13-7-5-4-6-8-13)21-23-24-22(26(20)21)31-11-17(27)29-3/h4-8,12,15H,9-11H2,1-3H3.
What are the key properties of methyl 2-[(8-oxo-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate?
methyl 2-[(8-oxo-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate has a molecular weight of 470.58 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8-oxo-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate is sourced from PubChem (CID 3640565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).