methyl 7-methyl-1-[[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-f]quinoline-2-carboxylate

C28H37N3O6S — CID 158245012

IUPACmethyl 7-methyl-1-[[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-f]quinoline-2-carboxylate
SMILESCOC(=O)c1sc2ccc3nc(C)ccc3c2c1N(C[C@@H](C)N(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H37N3O6S/c1-16-11-12-18-19(29-16)13-14-20-21(18)22(23(38-20)24(32)35-10)31(26(34)37-28(6,7)8)15-17(2)30(9)25(33)36-27(3,4)5/h11-14,17H,15H2,1-10H3/t17-/m1/s1
InChIKeyVUCBLMQWCWBDEO-QGZVFWFLSA-N
MW543.69 g/mol
LogP6.54
Rot. Bonds5

About methyl 7-methyl-1-[[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-f]quinoline-2-carboxylate

methyl 7-methyl-1-[[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-f]quinoline-2-carboxylate (PubChem CID 158245012) has the molecular formula C28H37N3O6S and a molecular weight of 543.69 g/mol. Its IUPAC name is methyl 7-methyl-1-[[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-f]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-1-[[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-f]quinoline-2-carboxylate
PubChem CID158245012
Molecular FormulaC28H37N3O6S
Molecular Weight543.69 g/mol
Exact Mass543.24
IUPAC Namemethyl 7-methyl-1-[[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-f]quinoline-2-carboxylate
SMILESCOC(=O)c1sc2ccc3nc(C)ccc3c2c1N(C[C@@H](C)N(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H37N3O6S/c1-16-11-12-18-19(29-16)13-14-20-21(18)22(23(38-20)24(32)35-10)31(26(34)37-28(6,7)8)15-17(2)30(9)25(33)36-27(3,4)5/h11-14,17H,15H2,1-10H3/t17-/m1/s1
InChIKeyVUCBLMQWCWBDEO-QGZVFWFLSA-N
XLogP6.54
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 7-methyl-1-[[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-f]quinoline-2-carboxylate with MolForge

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Related Compounds

methyl 5-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl-(2-methylpropyl)amino]-1-benzothiophene-2-carboxylate
CID 70119648
methyl 5-methyl-2-[(3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-oxazole-4-carboxylate
CID 138970121
methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
CID 141364554
tert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate
CID 168763872
methyl 2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methylpyridine-4-carboxylate
CID 135153900
tert-butyl N-[(2S)-1-(4-bromothiophen-2-yl)oxypropan-2-yl]-N-methylcarbamate
CID 171534446
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate
CID 57362726
tert-butyl N-methyl-N-[4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-3-yl]carbamate
CID 143961871
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl N-(2-hydroxypropyl)-N-phenylcarbamate
CID 102052832
methyl 5-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-2-carboxylate
CID 15131063
methyl (3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 10659864

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-1-[[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-f]quinoline-2-carboxylate?
The IUPAC name of methyl 7-methyl-1-[[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-f]quinoline-2-carboxylate (CID 158245012) is methyl 7-methyl-1-[[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-f]quinoline-2-carboxylate.
What is the SMILES notation for methyl 7-methyl-1-[[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-f]quinoline-2-carboxylate?
The canonical SMILES for methyl 7-methyl-1-[[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-f]quinoline-2-carboxylate is COC(=O)c1sc2ccc3nc(C)ccc3c2c1N(C[C@@H](C)N(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 7-methyl-1-[[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-f]quinoline-2-carboxylate?
The InChIKey is VUCBLMQWCWBDEO-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H37N3O6S/c1-16-11-12-18-19(29-16)13-14-20-21(18)22(23(38-20)24(32)35-10)31(26(34)37-28(6,7)8)15-17(2)30(9)25(33)36-27(3,4)5/h11-14,17H,15H2,1-10H3/t17-/m1/s1.
What are the key properties of methyl 7-methyl-1-[[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-f]quinoline-2-carboxylate?
methyl 7-methyl-1-[[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-f]quinoline-2-carboxylate has a molecular weight of 543.69 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-1-[[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]thieno[3,2-f]quinoline-2-carboxylate is sourced from PubChem (CID 158245012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).