methyl 3-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]thiophene-2-carboxylate

C28H24N6O4S — CID 176628984

IUPACmethyl 3-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-n1cc2c3c(cccc31)N(C)C(=O)[C@@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C2
InChIInChI=1S/C28H24N6O4S/c1-33-19-9-6-10-20-23(19)17(15-34(20)21-11-12-39-24(21)28(37)38-2)14-18(27(33)36)29-26(35)25-30-22(31-32-25)13-16-7-4-3-5-8-16/h3-12,15,18H,13-14H2,1-2H3,(H,29,35)(H,30,31,32)/t18-/m0/s1
InChIKeyCVRLXSASFQNLOA-SFHVURJKSA-N
MW540.61 g/mol
LogP3.51
Rot. Bonds6

About methyl 3-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]thiophene-2-carboxylate

methyl 3-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]thiophene-2-carboxylate (PubChem CID 176628984) has the molecular formula C28H24N6O4S and a molecular weight of 540.61 g/mol. Its IUPAC name is methyl 3-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]thiophene-2-carboxylate
PubChem CID176628984
Molecular FormulaC28H24N6O4S
Molecular Weight540.61 g/mol
Exact Mass540.16
IUPAC Namemethyl 3-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-n1cc2c3c(cccc31)N(C)C(=O)[C@@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C2
InChIInChI=1S/C28H24N6O4S/c1-33-19-9-6-10-20-23(19)17(15-34(20)21-11-12-39-24(21)28(37)38-2)14-18(27(33)36)29-26(35)25-30-22(31-32-25)13-16-7-4-3-5-8-16/h3-12,15,18H,13-14H2,1-2H3,(H,29,35)(H,30,31,32)/t18-/m0/s1
InChIKeyCVRLXSASFQNLOA-SFHVURJKSA-N
XLogP3.51
TPSA122.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]thiophene-2-carboxylate with MolForge

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Related Compounds

5-benzyl-N-[(11S)-9-methyl-3-naphthalen-1-yl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
CID 176628846
methyl 5-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate
CID 176628870
5-benzyl-N-[(11S)-3-(isocyanomethyl)-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
CID 176628865
methyl 5-[(11S)-11-[[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carbonyl]amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-1-methylpyrrole-2-carboxylate
CID 176628913
5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
CID 167513788
5-benzyl-N-[(3S,5S)-1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130317284
5-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130340606
5-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide;methoxycyclopentane
CID 122456186
5-benzyl-N-[(3R)-8-(dimethylamino)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]thiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 168952424
5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide
CID 130299404
5-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;methane
CID 157424635
5-benzyl-N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146702426

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]thiophene-2-carboxylate (CID 176628984) is methyl 3-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]thiophene-2-carboxylate is COC(=O)c1sccc1-n1cc2c3c(cccc31)N(C)C(=O)[C@@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C2.
What is the InChIKey of methyl 3-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]thiophene-2-carboxylate?
The InChIKey is CVRLXSASFQNLOA-SFHVURJKSA-N. The full InChI is InChI=1S/C28H24N6O4S/c1-33-19-9-6-10-20-23(19)17(15-34(20)21-11-12-39-24(21)28(37)38-2)14-18(27(33)36)29-26(35)25-30-22(31-32-25)13-16-7-4-3-5-8-16/h3-12,15,18H,13-14H2,1-2H3,(H,29,35)(H,30,31,32)/t18-/m0/s1.
What are the key properties of methyl 3-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]thiophene-2-carboxylate?
methyl 3-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]thiophene-2-carboxylate has a molecular weight of 540.61 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(11S)-11-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-9-methyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 176628984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).