methyl 5-bromo-2-(5-methoxypyrazin-2-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate

C19H16BrN3O5S — CID 58191419

IUPACmethyl 5-bromo-2-(5-methoxypyrazin-2-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2cnc(OC)cn2)sc(Br)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H16BrN3O5S/c1-26-13-9-21-12(8-22-13)16-14(18(24)27-2)15(17(20)29-16)23-19(25)28-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,23,25)
InChIKeyFOZIXLNGXBDAEE-UHFFFAOYSA-N
MW478.32 g/mol
LogP4.51
Rot. Bonds6

About methyl 5-bromo-2-(5-methoxypyrazin-2-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate

methyl 5-bromo-2-(5-methoxypyrazin-2-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate (PubChem CID 58191419) has the molecular formula C19H16BrN3O5S and a molecular weight of 478.32 g/mol. Its IUPAC name is methyl 5-bromo-2-(5-methoxypyrazin-2-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(5-methoxypyrazin-2-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate
PubChem CID58191419
Molecular FormulaC19H16BrN3O5S
Molecular Weight478.32 g/mol
Exact Mass477.00
IUPAC Namemethyl 5-bromo-2-(5-methoxypyrazin-2-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2cnc(OC)cn2)sc(Br)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H16BrN3O5S/c1-26-13-9-21-12(8-22-13)16-14(18(24)27-2)15(17(20)29-16)23-19(25)28-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,23,25)
InChIKeyFOZIXLNGXBDAEE-UHFFFAOYSA-N
XLogP4.51
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.32
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-bromo-2-(4-chlorophenyl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate
CID 58191687
benzyl N-(4-bromo-2,6-dimethoxyphenyl)carbamate
CID 22933103
5-bromo-3-(phenylmethoxycarbonylamino)thieno[2,3-b]pyridine-2-carboxylic acid
CID 167730398
benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-1-oxopropan-2-yl]carbamate
CID 26245375
methyl 6-[4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate
CID 70701214
benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 9210795
methyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate
CID 91008132
methyl 2-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-thiazole-5-carboxylate
CID 86336679
3-(6-methoxy-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104985047
benzyl N-(2-bromo-5-methylphenyl)carbamate
CID 130581055
benzyl N-(2-methyl-3-pyridinyl)carbamate
CID 10514300
benzyl N-(2-bromo-1,3-thiazol-4-yl)carbamate
CID 121232006

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(5-methoxypyrazin-2-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-(5-methoxypyrazin-2-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate (CID 58191419) is methyl 5-bromo-2-(5-methoxypyrazin-2-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-(5-methoxypyrazin-2-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-(5-methoxypyrazin-2-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate is COC(=O)c1c(-c2cnc(OC)cn2)sc(Br)c1NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 5-bromo-2-(5-methoxypyrazin-2-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate?
The InChIKey is FOZIXLNGXBDAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O5S/c1-26-13-9-21-12(8-22-13)16-14(18(24)27-2)15(17(20)29-16)23-19(25)28-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,23,25).
What are the key properties of methyl 5-bromo-2-(5-methoxypyrazin-2-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate?
methyl 5-bromo-2-(5-methoxypyrazin-2-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate has a molecular weight of 478.32 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(5-methoxypyrazin-2-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 58191419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).