methyl (16R)-20-cyclopropyl-14-oxo-10,18-dithia-12,15-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),2,4,6,8,11,19-heptaene-16-carboxylate

C21H16N2O3S2 — CID 122398285

IUPACmethyl (16R)-20-cyclopropyl-14-oxo-10,18-dithia-12,15-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),2,4,6,8,11,19-heptaene-16-carboxylate
SMILESCOC(=O)[C@@H]1CSc2c(C3CC3)c3cc4c(nc3c(=O)n21)sc1ccccc14
InChIInChI=1S/C21H16N2O3S2/c1-26-21(25)14-9-27-20-16(10-6-7-10)13-8-12-11-4-2-3-5-15(11)28-18(12)22-17(13)19(24)23(14)20/h2-5,8,10,14H,6-7,9H2,1H3/t14-/m0/s1
InChIKeyKQWQLLPIVLVRCT-AWEZNQCLSA-N
MW408.50 g/mol
LogP4.46
Rot. Bonds2

About methyl (16R)-20-cyclopropyl-14-oxo-10,18-dithia-12,15-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),2,4,6,8,11,19-heptaene-16-carboxylate

methyl (16R)-20-cyclopropyl-14-oxo-10,18-dithia-12,15-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),2,4,6,8,11,19-heptaene-16-carboxylate (PubChem CID 122398285) has the molecular formula C21H16N2O3S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl (16R)-20-cyclopropyl-14-oxo-10,18-dithia-12,15-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),2,4,6,8,11,19-heptaene-16-carboxylate.

Molecular Properties

Compound Namemethyl (16R)-20-cyclopropyl-14-oxo-10,18-dithia-12,15-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),2,4,6,8,11,19-heptaene-16-carboxylate
PubChem CID122398285
Molecular FormulaC21H16N2O3S2
Molecular Weight408.50 g/mol
Exact Mass408.06
IUPAC Namemethyl (16R)-20-cyclopropyl-14-oxo-10,18-dithia-12,15-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),2,4,6,8,11,19-heptaene-16-carboxylate
SMILESCOC(=O)[C@@H]1CSc2c(C3CC3)c3cc4c(nc3c(=O)n21)sc1ccccc14
InChIInChI=1S/C21H16N2O3S2/c1-26-21(25)14-9-27-20-16(10-6-7-10)13-8-12-11-4-2-3-5-15(11)28-18(12)22-17(13)19(24)23(14)20/h2-5,8,10,14H,6-7,9H2,1H3/t14-/m0/s1
InChIKeyKQWQLLPIVLVRCT-AWEZNQCLSA-N
XLogP4.46
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (16R)-20-cyclopropyl-14-oxo-10,18-dithia-12,15-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),2,4,6,8,11,19-heptaene-16-carboxylate with MolForge

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Related Compounds

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[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
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Frequently Asked Questions

What is the IUPAC name of methyl (16R)-20-cyclopropyl-14-oxo-10,18-dithia-12,15-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),2,4,6,8,11,19-heptaene-16-carboxylate?
The IUPAC name of methyl (16R)-20-cyclopropyl-14-oxo-10,18-dithia-12,15-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),2,4,6,8,11,19-heptaene-16-carboxylate (CID 122398285) is methyl (16R)-20-cyclopropyl-14-oxo-10,18-dithia-12,15-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),2,4,6,8,11,19-heptaene-16-carboxylate.
What is the SMILES notation for methyl (16R)-20-cyclopropyl-14-oxo-10,18-dithia-12,15-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),2,4,6,8,11,19-heptaene-16-carboxylate?
The canonical SMILES for methyl (16R)-20-cyclopropyl-14-oxo-10,18-dithia-12,15-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),2,4,6,8,11,19-heptaene-16-carboxylate is COC(=O)[C@@H]1CSc2c(C3CC3)c3cc4c(nc3c(=O)n21)sc1ccccc14.
What is the InChIKey of methyl (16R)-20-cyclopropyl-14-oxo-10,18-dithia-12,15-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),2,4,6,8,11,19-heptaene-16-carboxylate?
The InChIKey is KQWQLLPIVLVRCT-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H16N2O3S2/c1-26-21(25)14-9-27-20-16(10-6-7-10)13-8-12-11-4-2-3-5-15(11)28-18(12)22-17(13)19(24)23(14)20/h2-5,8,10,14H,6-7,9H2,1H3/t14-/m0/s1.
What are the key properties of methyl (16R)-20-cyclopropyl-14-oxo-10,18-dithia-12,15-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),2,4,6,8,11,19-heptaene-16-carboxylate?
methyl (16R)-20-cyclopropyl-14-oxo-10,18-dithia-12,15-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),2,4,6,8,11,19-heptaene-16-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (16R)-20-cyclopropyl-14-oxo-10,18-dithia-12,15-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),2,4,6,8,11,19-heptaene-16-carboxylate is sourced from PubChem (CID 122398285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).