methyl 5-chloro-3-[[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]amino]-1-benzothiophene-7-carboxylate

C20H15ClN6O2S — CID 167363508

IUPACmethyl 5-chloro-3-[[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]amino]-1-benzothiophene-7-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2c(N[C@@H](C)c3ncnn3-c3ccc(C#N)cn3)csc12
InChIInChI=1S/C20H15ClN6O2S/c1-11(19-24-10-25-27(19)17-4-3-12(7-22)8-23-17)26-16-9-30-18-14(16)5-13(21)6-15(18)20(28)29-2/h3-6,8-11,26H,1-2H3/t11-/m0/s1
InChIKeyMVTRESOHNMBENB-NSHDSACASA-N
MW438.90 g/mol
LogP4.36
Rot. Bonds5

About methyl 5-chloro-3-[[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]amino]-1-benzothiophene-7-carboxylate

methyl 5-chloro-3-[[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]amino]-1-benzothiophene-7-carboxylate (PubChem CID 167363508) has the molecular formula C20H15ClN6O2S and a molecular weight of 438.90 g/mol. Its IUPAC name is methyl 5-chloro-3-[[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]amino]-1-benzothiophene-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-3-[[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]amino]-1-benzothiophene-7-carboxylate
PubChem CID167363508
Molecular FormulaC20H15ClN6O2S
Molecular Weight438.90 g/mol
Exact Mass438.07
IUPAC Namemethyl 5-chloro-3-[[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]amino]-1-benzothiophene-7-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2c(N[C@@H](C)c3ncnn3-c3ccc(C#N)cn3)csc12
InChIInChI=1S/C20H15ClN6O2S/c1-11(19-24-10-25-27(19)17-4-3-12(7-22)8-23-17)26-16-9-30-18-14(16)5-13(21)6-15(18)20(28)29-2/h3-6,8-11,26H,1-2H3/t11-/m0/s1
InChIKeyMVTRESOHNMBENB-NSHDSACASA-N
XLogP4.36
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-chloro-3-[[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]amino]-1-benzothiophene-7-carboxylate with MolForge

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Related Compounds

3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 162496214
3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 146486802
3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane
CID 163864970
6-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]pyridine-2-carboxamide
CID 164935954
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide
CID 162496253
3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide
CID 164930561
1-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea
CID 174221856
1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 174221852
6-[5-[(1S)-1-aminoethyl]-1,2,4-triazol-1-yl]pyridine-3-carbonitrile
CID 155676495
1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 171409444
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 171409532
3-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-propan-2-yloxybenzamide
CID 164935942

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-[[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]amino]-1-benzothiophene-7-carboxylate?
The IUPAC name of methyl 5-chloro-3-[[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]amino]-1-benzothiophene-7-carboxylate (CID 167363508) is methyl 5-chloro-3-[[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]amino]-1-benzothiophene-7-carboxylate.
What is the SMILES notation for methyl 5-chloro-3-[[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]amino]-1-benzothiophene-7-carboxylate?
The canonical SMILES for methyl 5-chloro-3-[[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]amino]-1-benzothiophene-7-carboxylate is COC(=O)c1cc(Cl)cc2c(N[C@@H](C)c3ncnn3-c3ccc(C#N)cn3)csc12.
What is the InChIKey of methyl 5-chloro-3-[[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]amino]-1-benzothiophene-7-carboxylate?
The InChIKey is MVTRESOHNMBENB-NSHDSACASA-N. The full InChI is InChI=1S/C20H15ClN6O2S/c1-11(19-24-10-25-27(19)17-4-3-12(7-22)8-23-17)26-16-9-30-18-14(16)5-13(21)6-15(18)20(28)29-2/h3-6,8-11,26H,1-2H3/t11-/m0/s1.
What are the key properties of methyl 5-chloro-3-[[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]amino]-1-benzothiophene-7-carboxylate?
methyl 5-chloro-3-[[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]amino]-1-benzothiophene-7-carboxylate has a molecular weight of 438.90 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-[[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]amino]-1-benzothiophene-7-carboxylate is sourced from PubChem (CID 167363508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).