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

C25H24N4O3S2 — CID 91169410

IUPACmethyl 2-[(9S)-7-[4-[5-(hydroxymethyl)thiophen-2-yl]phenyl]-4,5,13-trimethyl-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(-c3ccc(CO)s3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C25H24N4O3S2/c1-13-14(2)33-25-22(13)23(17-7-5-16(6-8-17)20-10-9-18(12-30)34-20)26-19(11-21(31)32-4)24-28-27-15(3)29(24)25/h5-10,19,30H,11-12H2,1-4H3/t19-/m0/s1
InChIKeyVWVMSBYKNGGDQI-IBGZPJMESA-N
MW492.63 g/mol
LogP4.93
Rot. Bonds5

About methyl 2-[(9S)-7-[4-[5-(hydroxymethyl)thiophen-2-yl]phenyl]-4,5,13-trimethyl-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)-7-[4-[5-(hydroxymethyl)thiophen-2-yl]phenyl]-4,5,13-trimethyl-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 91169410) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is methyl 2-[(9S)-7-[4-[5-(hydroxymethyl)thiophen-2-yl]phenyl]-4,5,13-trimethyl-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)-7-[4-[5-(hydroxymethyl)thiophen-2-yl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
PubChem CID91169410
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC Namemethyl 2-[(9S)-7-[4-[5-(hydroxymethyl)thiophen-2-yl]phenyl]-4,5,13-trimethyl-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(-c3ccc(CO)s3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C25H24N4O3S2/c1-13-14(2)33-25-22(13)23(17-7-5-16(6-8-17)20-10-9-18(12-30)34-20)26-19(11-21(31)32-4)24-28-27-15(3)29(24)25/h5-10,19,30H,11-12H2,1-4H3/t19-/m0/s1
InChIKeyVWVMSBYKNGGDQI-IBGZPJMESA-N
XLogP4.93
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(9S)-7-[4-[5-(hydroxymethyl)thiophen-2-yl]phenyl]-4,5,13-trimethyl-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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Related Compounds

methyl 2-[4,5,13-trimethyl-7-(4-phenylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 127026887
methyl 2-[(9S)-7-[4-(4-methoxyphenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 91161218
methyl 2-[(9S)-4,5,13-trimethyl-7-(4-thiophen-3-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 90887081
methyl 2-[(9S)-7-[4-(2,4-difluorophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 91315393
methyl 2-[(9S)-4,5,13-trimethyl-7-(4-naphthalen-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 91551718
5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyridine-2-carboxylic acid
CID 156822075
methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[(5-methylfuran-2-yl)methylamino]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 91599300
2,3-difluoro-4-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoic acid
CID 156821913
6-hydroxyhexyl 2-[4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 163722802
methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[[4-(trifluoromethyl)phenyl]methylamino]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 91407709
methyl 2-[(9S)-7-[4-(5-cyano-2-hydroxyphenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 136656057
methyl 2-[(9S)-7-[4-(2-cyanopyrimidin-4-yl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 90884757

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S)-7-[4-[5-(hydroxymethyl)thiophen-2-yl]phenyl]-4,5,13-trimethyl-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)-7-[4-[5-(hydroxymethyl)thiophen-2-yl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (CID 91169410) is methyl 2-[(9S)-7-[4-[5-(hydroxymethyl)thiophen-2-yl]phenyl]-4,5,13-trimethyl-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)-7-[4-[5-(hydroxymethyl)thiophen-2-yl]phenyl]-4,5,13-trimethyl-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)-7-[4-[5-(hydroxymethyl)thiophen-2-yl]phenyl]-4,5,13-trimethyl-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(-c3ccc(CO)s3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.
What is the InChIKey of methyl 2-[(9S)-7-[4-[5-(hydroxymethyl)thiophen-2-yl]phenyl]-4,5,13-trimethyl-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 VWVMSBYKNGGDQI-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-13-14(2)33-25-22(13)23(17-7-5-16(6-8-17)20-10-9-18(12-30)34-20)26-19(11-21(31)32-4)24-28-27-15(3)29(24)25/h5-10,19,30H,11-12H2,1-4H3/t19-/m0/s1.
What are the key properties of methyl 2-[(9S)-7-[4-[5-(hydroxymethyl)thiophen-2-yl]phenyl]-4,5,13-trimethyl-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)-7-[4-[5-(hydroxymethyl)thiophen-2-yl]phenyl]-4,5,13-trimethyl-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 492.63 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9S)-7-[4-[5-(hydroxymethyl)thiophen-2-yl]phenyl]-4,5,13-trimethyl-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 91169410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).