methyl 2-[(9S)-4,5,13-trimethyl-7-[4-(3-methylsulfonylphenyl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

C27H26N4O4S2 — CID 91433508

IUPACmethyl 2-[(9S)-4,5,13-trimethyl-7-[4-(3-methylsulfonylphenyl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
SMILESCOC(=O)C[C@@H]1N=C(c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C27H26N4O4S2/c1-15-16(2)36-27-24(15)25(28-22(14-23(32)35-4)26-30-29-17(3)31(26)27)19-11-9-18(10-12-19)20-7-6-8-21(13-20)37(5,33)34/h6-13,22H,14H2,1-5H3/t22-/m0/s1
InChIKeyKXXKQHWAIHHRIU-QFIPXVFZSA-N
MW534.66 g/mol
LogP4.78
Rot. Bonds5

About methyl 2-[(9S)-4,5,13-trimethyl-7-[4-(3-methylsulfonylphenyl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

methyl 2-[(9S)-4,5,13-trimethyl-7-[4-(3-methylsulfonylphenyl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (PubChem CID 91433508) has the molecular formula C27H26N4O4S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is methyl 2-[(9S)-4,5,13-trimethyl-7-[4-(3-methylsulfonylphenyl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(9S)-4,5,13-trimethyl-7-[4-(3-methylsulfonylphenyl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
PubChem CID91433508
Molecular FormulaC27H26N4O4S2
Molecular Weight534.66 g/mol
Exact Mass534.14
IUPAC Namemethyl 2-[(9S)-4,5,13-trimethyl-7-[4-(3-methylsulfonylphenyl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
SMILESCOC(=O)C[C@@H]1N=C(c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C27H26N4O4S2/c1-15-16(2)36-27-24(15)25(28-22(14-23(32)35-4)26-30-29-17(3)31(26)27)19-11-9-18(10-12-19)20-7-6-8-21(13-20)37(5,33)34/h6-13,22H,14H2,1-5H3/t22-/m0/s1
InChIKeyKXXKQHWAIHHRIU-QFIPXVFZSA-N
XLogP4.78
TPSA103.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(9S)-4,5,13-trimethyl-7-[4-(3-methylsulfonylphenyl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S)-4,5,13-trimethyl-7-[4-(3-methylsulfonylphenyl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
The IUPAC name of methyl 2-[(9S)-4,5,13-trimethyl-7-[4-(3-methylsulfonylphenyl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (CID 91433508) is methyl 2-[(9S)-4,5,13-trimethyl-7-[4-(3-methylsulfonylphenyl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.
What is the SMILES notation for methyl 2-[(9S)-4,5,13-trimethyl-7-[4-(3-methylsulfonylphenyl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
The canonical SMILES for methyl 2-[(9S)-4,5,13-trimethyl-7-[4-(3-methylsulfonylphenyl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is COC(=O)C[C@@H]1N=C(c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.
What is the InChIKey of methyl 2-[(9S)-4,5,13-trimethyl-7-[4-(3-methylsulfonylphenyl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
The InChIKey is KXXKQHWAIHHRIU-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26N4O4S2/c1-15-16(2)36-27-24(15)25(28-22(14-23(32)35-4)26-30-29-17(3)31(26)27)19-11-9-18(10-12-19)20-7-6-8-21(13-20)37(5,33)34/h6-13,22H,14H2,1-5H3/t22-/m0/s1.
What are the key properties of methyl 2-[(9S)-4,5,13-trimethyl-7-[4-(3-methylsulfonylphenyl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
methyl 2-[(9S)-4,5,13-trimethyl-7-[4-(3-methylsulfonylphenyl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate has a molecular weight of 534.66 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9S)-4,5,13-trimethyl-7-[4-(3-methylsulfonylphenyl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is sourced from PubChem (CID 91433508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).