tert-butyl N-[2-chloro-5-methyl-6-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-(thiophen-2-ylmethyl)carbamate

C27H36ClN5O5S — CID 178114257

IUPACtert-butyl N-[2-chloro-5-methyl-6-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-(thiophen-2-ylmethyl)carbamate
SMILESCc1c([C@H]2OCCC[C@@H]2NC(=O)OC(C)(C)C)cn2nc(Cl)nc(N(Cc3cccs3)C(=O)OC(C)(C)C)c12
InChIInChI=1S/C27H36ClN5O5S/c1-16-18(21-19(11-8-12-36-21)29-24(34)37-26(2,3)4)15-33-20(16)22(30-23(28)31-33)32(14-17-10-9-13-39-17)25(35)38-27(5,6)7/h9-10,13,15,19,21H,8,11-12,14H2,1-7H3,(H,29,34)/t19-,21+/m0/s1
InChIKeyBWCRLDBDKLCRQG-PZJWPPBQSA-N
MW578.14 g/mol
LogP6.44
Rot. Bonds5

About tert-butyl N-[2-chloro-5-methyl-6-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-(thiophen-2-ylmethyl)carbamate

tert-butyl N-[2-chloro-5-methyl-6-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-(thiophen-2-ylmethyl)carbamate (PubChem CID 178114257) has the molecular formula C27H36ClN5O5S and a molecular weight of 578.14 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-5-methyl-6-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-(thiophen-2-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-chloro-5-methyl-6-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-(thiophen-2-ylmethyl)carbamate
PubChem CID178114257
Molecular FormulaC27H36ClN5O5S
Molecular Weight578.14 g/mol
Exact Mass577.21
IUPAC Nametert-butyl N-[2-chloro-5-methyl-6-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-(thiophen-2-ylmethyl)carbamate
SMILESCc1c([C@H]2OCCC[C@@H]2NC(=O)OC(C)(C)C)cn2nc(Cl)nc(N(Cc3cccs3)C(=O)OC(C)(C)C)c12
InChIInChI=1S/C27H36ClN5O5S/c1-16-18(21-19(11-8-12-36-21)29-24(34)37-26(2,3)4)15-33-20(16)22(30-23(28)31-33)32(14-17-10-9-13-39-17)25(35)38-27(5,6)7/h9-10,13,15,19,21H,8,11-12,14H2,1-7H3,(H,29,34)/t19-,21+/m0/s1
InChIKeyBWCRLDBDKLCRQG-PZJWPPBQSA-N
XLogP6.44
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.14
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-chloro-5-methyl-6-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-(thiophen-2-ylmethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-5-methyl-6-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-(thiophen-2-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[2-chloro-5-methyl-6-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-(thiophen-2-ylmethyl)carbamate (CID 178114257) is tert-butyl N-[2-chloro-5-methyl-6-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-(thiophen-2-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-chloro-5-methyl-6-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-(thiophen-2-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-chloro-5-methyl-6-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-(thiophen-2-ylmethyl)carbamate is Cc1c([C@H]2OCCC[C@@H]2NC(=O)OC(C)(C)C)cn2nc(Cl)nc(N(Cc3cccs3)C(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl N-[2-chloro-5-methyl-6-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-(thiophen-2-ylmethyl)carbamate?
The InChIKey is BWCRLDBDKLCRQG-PZJWPPBQSA-N. The full InChI is InChI=1S/C27H36ClN5O5S/c1-16-18(21-19(11-8-12-36-21)29-24(34)37-26(2,3)4)15-33-20(16)22(30-23(28)31-33)32(14-17-10-9-13-39-17)25(35)38-27(5,6)7/h9-10,13,15,19,21H,8,11-12,14H2,1-7H3,(H,29,34)/t19-,21+/m0/s1.
What are the key properties of tert-butyl N-[2-chloro-5-methyl-6-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-(thiophen-2-ylmethyl)carbamate?
tert-butyl N-[2-chloro-5-methyl-6-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-(thiophen-2-ylmethyl)carbamate has a molecular weight of 578.14 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-chloro-5-methyl-6-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-(thiophen-2-ylmethyl)carbamate is sourced from PubChem (CID 178114257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).