benzyl 6-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[2,3-b]pyrrole-5-carboxylate

C26H26N2O4S — CID 163212816

IUPACbenzyl 6-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCc1cccc(NC(=O)OC(C)(C)C)c1-n1c(C(=O)OCc2ccccc2)cc2ccsc21
InChIInChI=1S/C26H26N2O4S/c1-17-9-8-12-20(27-25(30)32-26(2,3)4)22(17)28-21(15-19-13-14-33-23(19)28)24(29)31-16-18-10-6-5-7-11-18/h5-15H,16H2,1-4H3,(H,27,30)
InChIKeyDPCHKEBCTNELBZ-UHFFFAOYSA-N
MW462.57 g/mol
LogP6.70
Rot. Bonds5

About benzyl 6-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[2,3-b]pyrrole-5-carboxylate

benzyl 6-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[2,3-b]pyrrole-5-carboxylate (PubChem CID 163212816) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is benzyl 6-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[2,3-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[2,3-b]pyrrole-5-carboxylate
PubChem CID163212816
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Namebenzyl 6-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCc1cccc(NC(=O)OC(C)(C)C)c1-n1c(C(=O)OCc2ccccc2)cc2ccsc21
InChIInChI=1S/C26H26N2O4S/c1-17-9-8-12-20(27-25(30)32-26(2,3)4)22(17)28-21(15-19-13-14-33-23(19)28)24(29)31-16-18-10-6-5-7-11-18/h5-15H,16H2,1-4H3,(H,27,30)
InChIKeyDPCHKEBCTNELBZ-UHFFFAOYSA-N
XLogP6.70
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 6-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[2,3-b]pyrrole-5-carboxylate with MolForge

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Related Compounds

(3-methoxyphenyl)methyl 1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]indole-2-carboxylate
CID 175220274
1-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 175221672
methyl 6-benzylthieno[2,3-b]pyrrole-5-carboxylate
CID 6625222
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
CID 54325649
ethyl 6-[2-(2-benzoylanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53056601
tert-butyl N-(2-amino-3-methylphenyl)carbamate
CID 76849218
benzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate
CID 22612542
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
(2S)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)phenyl]propanoic acid
CID 154196971
tert-butyl N-[2-(hydroxymethyl)-3-methylphenyl]carbamate
CID 14368463
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypyridine-2-carboxylate
CID 178148128

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[2,3-b]pyrrole-5-carboxylate?
The IUPAC name of benzyl 6-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[2,3-b]pyrrole-5-carboxylate (CID 163212816) is benzyl 6-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[2,3-b]pyrrole-5-carboxylate.
What is the SMILES notation for benzyl 6-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[2,3-b]pyrrole-5-carboxylate?
The canonical SMILES for benzyl 6-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[2,3-b]pyrrole-5-carboxylate is Cc1cccc(NC(=O)OC(C)(C)C)c1-n1c(C(=O)OCc2ccccc2)cc2ccsc21.
What is the InChIKey of benzyl 6-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[2,3-b]pyrrole-5-carboxylate?
The InChIKey is DPCHKEBCTNELBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-17-9-8-12-20(27-25(30)32-26(2,3)4)22(17)28-21(15-19-13-14-33-23(19)28)24(29)31-16-18-10-6-5-7-11-18/h5-15H,16H2,1-4H3,(H,27,30).
What are the key properties of benzyl 6-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[2,3-b]pyrrole-5-carboxylate?
benzyl 6-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[2,3-b]pyrrole-5-carboxylate has a molecular weight of 462.57 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]thieno[2,3-b]pyrrole-5-carboxylate is sourced from PubChem (CID 163212816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).