methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate

C16H22BrNO6S — CID 57362726

IUPACmethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrNO6S/c1-15(2,3)23-13(20)18(14(21)24-16(4,5)6)10-9(17)8-25-11(10)12(19)22-7/h8H,1-7H3
InChIKeyNVALAXBVOBNNKF-UHFFFAOYSA-N
MW436.32 g/mol
LogP4.97
Rot. Bonds2

About methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate

methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate (PubChem CID 57362726) has the molecular formula C16H22BrNO6S and a molecular weight of 436.32 g/mol. Its IUPAC name is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate
PubChem CID57362726
Molecular FormulaC16H22BrNO6S
Molecular Weight436.32 g/mol
Exact Mass435.04
IUPAC Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrNO6S/c1-15(2,3)23-13(20)18(14(21)24-16(4,5)6)10-9(17)8-25-11(10)12(19)22-7/h8H,1-7H3
InChIKeyNVALAXBVOBNNKF-UHFFFAOYSA-N
XLogP4.97
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-methoxycarbonylthiophene-3-carboxylic acid
CID 67232935
3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylic acid
CID 19100731
methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate
CID 59700598
methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
CID 141364554
methyl 3-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
CID 59159623
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-4-fluorobenzoate
CID 177332221
methyl 4-[(2-chloro-5-fluorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
CID 177165001
methyl 3-[[[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]methyl]-4-bromothiophene-2-carboxylate
CID 134608396
methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate
CID 156664169
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxybenzoate
CID 71006903
4-tert-butyl-5-methoxycarbonylthiophene-3-carboxylic acid
CID 83234421
methyl 3-(1-amino-1-oxopropan-2-yl)oxy-4-bromothiophene-2-carboxylate
CID 67959278

Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate?
The IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate (CID 57362726) is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate is COC(=O)c1scc(Br)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate?
The InChIKey is NVALAXBVOBNNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO6S/c1-15(2,3)23-13(20)18(14(21)24-16(4,5)6)10-9(17)8-25-11(10)12(19)22-7/h8H,1-7H3.
What are the key properties of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate?
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate has a molecular weight of 436.32 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate is sourced from PubChem (CID 57362726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).