S-benzyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carbothioate

C32H29N3O6S — CID 10841041

IUPACS-benzyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carbothioate
SMILESCOc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)SCc4ccccc4)c35)[nH]c2c(OC)c1OC
InChIInChI=1S/C32H29N3O6S/c1-16-24(31(38)42-15-17-8-6-5-7-9-17)25-27(33-16)21(36)12-23-32(25)13-19(32)14-35(23)30(37)20-10-18-11-22(39-2)28(40-3)29(41-4)26(18)34-20/h5-12,19,33-34H,13-15H2,1-4H3/t19-,32+/m1/s1
InChIKeyHMODZNXBMFLNIV-WHUARKNTSA-N
MW583.67 g/mol
LogP5.40
Rot. Bonds7

About S-benzyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carbothioate

S-benzyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carbothioate (PubChem CID 10841041) has the molecular formula C32H29N3O6S and a molecular weight of 583.67 g/mol. Its IUPAC name is S-benzyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carbothioate.

Molecular Properties

Compound NameS-benzyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carbothioate
PubChem CID10841041
Molecular FormulaC32H29N3O6S
Molecular Weight583.67 g/mol
Exact Mass583.18
IUPAC NameS-benzyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carbothioate
SMILESCOc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)SCc4ccccc4)c35)[nH]c2c(OC)c1OC
InChIInChI=1S/C32H29N3O6S/c1-16-24(31(38)42-15-17-8-6-5-7-9-17)25-27(33-16)21(36)12-23-32(25)13-19(32)14-35(23)30(37)20-10-18-11-22(39-2)28(40-3)29(41-4)26(18)34-20/h5-12,19,33-34H,13-15H2,1-4H3/t19-,32+/m1/s1
InChIKeyHMODZNXBMFLNIV-WHUARKNTSA-N
XLogP5.40
TPSA113.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-benzyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-benzyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carbothioate?
The IUPAC name of S-benzyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carbothioate (CID 10841041) is S-benzyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carbothioate.
What is the SMILES notation for S-benzyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carbothioate?
The canonical SMILES for S-benzyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carbothioate is COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(C(=O)SCc4ccccc4)c35)[nH]c2c(OC)c1OC.
What is the InChIKey of S-benzyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carbothioate?
The InChIKey is HMODZNXBMFLNIV-WHUARKNTSA-N. The full InChI is InChI=1S/C32H29N3O6S/c1-16-24(31(38)42-15-17-8-6-5-7-9-17)25-27(33-16)21(36)12-23-32(25)13-19(32)14-35(23)30(37)20-10-18-11-22(39-2)28(40-3)29(41-4)26(18)34-20/h5-12,19,33-34H,13-15H2,1-4H3/t19-,32+/m1/s1.
What are the key properties of S-benzyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carbothioate?
S-benzyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carbothioate has a molecular weight of 583.67 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carbothioate is sourced from PubChem (CID 10841041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).