methyl 4-bromo-5-[3-[cyclohexylmethyl(2-methylpropanoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate

C29H38BrNO6S — CID 68834627

IUPACmethyl 4-bromo-5-[3-[cyclohexylmethyl(2-methylpropanoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(N(CC3CCCCC3)C(=O)C(C)C)c2)c(Br)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C29H38BrNO6S/c1-18(2)27(33)31(16-19-11-8-7-9-12-19)21-14-10-13-20(15-21)25-23(30)24(26(38-25)28(34)35-6)36-17-22(32)37-29(3,4)5/h10,13-15,18-19H,7-9,11-12,16-17H2,1-6H3
InChIKeySBDZHMSSEMSRIB-UHFFFAOYSA-N
MW608.60 g/mol
LogP7.25
Rot. Bonds9

About methyl 4-bromo-5-[3-[cyclohexylmethyl(2-methylpropanoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate

methyl 4-bromo-5-[3-[cyclohexylmethyl(2-methylpropanoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (PubChem CID 68834627) has the molecular formula C29H38BrNO6S and a molecular weight of 608.60 g/mol. Its IUPAC name is methyl 4-bromo-5-[3-[cyclohexylmethyl(2-methylpropanoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-[3-[cyclohexylmethyl(2-methylpropanoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
PubChem CID68834627
Molecular FormulaC29H38BrNO6S
Molecular Weight608.60 g/mol
Exact Mass607.16
IUPAC Namemethyl 4-bromo-5-[3-[cyclohexylmethyl(2-methylpropanoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(N(CC3CCCCC3)C(=O)C(C)C)c2)c(Br)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C29H38BrNO6S/c1-18(2)27(33)31(16-19-11-8-7-9-12-19)21-14-10-13-20(15-21)25-23(30)24(26(38-25)28(34)35-6)36-17-22(32)37-29(3,4)5/h10,13-15,18-19H,7-9,11-12,16-17H2,1-6H3
InChIKeySBDZHMSSEMSRIB-UHFFFAOYSA-N
XLogP7.25
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.60
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-[3-[cyclohexylmethyl(2-methylpropanoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-5-[3-[cyclohexylmethyl(2-methylpropanoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (CID 68834627) is methyl 4-bromo-5-[3-[cyclohexylmethyl(2-methylpropanoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-[3-[cyclohexylmethyl(2-methylpropanoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-[3-[cyclohexylmethyl(2-methylpropanoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-c2cccc(N(CC3CCCCC3)C(=O)C(C)C)c2)c(Br)c1OCC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-bromo-5-[3-[cyclohexylmethyl(2-methylpropanoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The InChIKey is SBDZHMSSEMSRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38BrNO6S/c1-18(2)27(33)31(16-19-11-8-7-9-12-19)21-14-10-13-20(15-21)25-23(30)24(26(38-25)28(34)35-6)36-17-22(32)37-29(3,4)5/h10,13-15,18-19H,7-9,11-12,16-17H2,1-6H3.
What are the key properties of methyl 4-bromo-5-[3-[cyclohexylmethyl(2-methylpropanoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
methyl 4-bromo-5-[3-[cyclohexylmethyl(2-methylpropanoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate has a molecular weight of 608.60 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-[3-[cyclohexylmethyl(2-methylpropanoyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 68834627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).