ethane;methyl 5-(cyclohexen-1-yl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-ylamino]thiophene-2-carboxylate

C27H48N2O4S — CID 143324537

IUPACethane;methyl 5-(cyclohexen-1-yl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-ylamino]thiophene-2-carboxylate
SMILESCC.CC.CCCC(CCNC(=O)OC(C)(C)C)Nc1cc(C2=CCCCC2)sc1C(=O)OC
InChIInChI=1S/C23H36N2O4S.2C2H6/c1-6-10-17(13-14-24-22(27)29-23(2,3)4)25-18-15-19(16-11-8-7-9-12-16)30-20(18)21(26)28-5;2*1-2/h11,15,17,25H,6-10,12-14H2,1-5H3,(H,24,27);2*1-2H3
InChIKeyDSBIVKSKAOQICB-UHFFFAOYSA-N
MW496.76 g/mol
LogP8.04
Rot. Bonds9

About ethane;methyl 5-(cyclohexen-1-yl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-ylamino]thiophene-2-carboxylate

ethane;methyl 5-(cyclohexen-1-yl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-ylamino]thiophene-2-carboxylate (PubChem CID 143324537) has the molecular formula C27H48N2O4S and a molecular weight of 496.76 g/mol. Its IUPAC name is ethane;methyl 5-(cyclohexen-1-yl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-ylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-(cyclohexen-1-yl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-ylamino]thiophene-2-carboxylate
PubChem CID143324537
Molecular FormulaC27H48N2O4S
Molecular Weight496.76 g/mol
Exact Mass496.33
IUPAC Nameethane;methyl 5-(cyclohexen-1-yl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-ylamino]thiophene-2-carboxylate
SMILESCC.CC.CCCC(CCNC(=O)OC(C)(C)C)Nc1cc(C2=CCCCC2)sc1C(=O)OC
InChIInChI=1S/C23H36N2O4S.2C2H6/c1-6-10-17(13-14-24-22(27)29-23(2,3)4)25-18-15-19(16-11-8-7-9-12-16)30-20(18)21(26)28-5;2*1-2/h11,15,17,25H,6-10,12-14H2,1-5H3,(H,24,27);2*1-2H3
InChIKeyDSBIVKSKAOQICB-UHFFFAOYSA-N
XLogP8.04
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.76
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethane;methyl 5-(cyclohexen-1-yl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-ylamino]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-(cyclohexen-1-yl)-3-[1-[(methylideneamino)-(methyliminomethyl)amino]hexan-3-ylamino]thiophene-2-carboxylate
CID 143324689
tert-butyl N-[2-[2-(cyclohexen-1-yl)ethylamino]ethyl]carbamate
CID 112688701
tert-butyl N-[2-(heptan-4-ylamino)phenyl]carbamate
CID 107240279
tert-butyl N-[4-amino-3-(2-fluoro-5-methoxyanilino)butyl]carbamate
CID 102730346
tert-butyl N-[2-(cyclopenten-1-yl)-2-oxoethyl]carbamate
CID 71146356
methyl 5-(cyclohexen-1-yl)-3-[[(E)-1-hydroxy-2,5-dimethylhex-3-enyl]-[(E)-5-hydroxyhex-3-en-2-yl]amino]thiophene-2-carboxylate
CID 143324505
tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate
CID 107244673
tert-butyl N-[2-(cyclopenten-1-yl)-2-hydroxyethyl]carbamate
CID 71146355
tert-butyl N-[4-amino-3-(2-bromo-5-methylanilino)butyl]carbamate
CID 102730390
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
methyl 3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]thiophene-2-carboxylate
CID 171884696
tert-butyl N-[(3R)-3,4-dihydroxybutyl]carbamate
CID 10330583

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-(cyclohexen-1-yl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-ylamino]thiophene-2-carboxylate?
The IUPAC name of ethane;methyl 5-(cyclohexen-1-yl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-ylamino]thiophene-2-carboxylate (CID 143324537) is ethane;methyl 5-(cyclohexen-1-yl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-ylamino]thiophene-2-carboxylate.
What is the SMILES notation for ethane;methyl 5-(cyclohexen-1-yl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-ylamino]thiophene-2-carboxylate?
The canonical SMILES for ethane;methyl 5-(cyclohexen-1-yl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-ylamino]thiophene-2-carboxylate is CC.CC.CCCC(CCNC(=O)OC(C)(C)C)Nc1cc(C2=CCCCC2)sc1C(=O)OC.
What is the InChIKey of ethane;methyl 5-(cyclohexen-1-yl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-ylamino]thiophene-2-carboxylate?
The InChIKey is DSBIVKSKAOQICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4S.2C2H6/c1-6-10-17(13-14-24-22(27)29-23(2,3)4)25-18-15-19(16-11-8-7-9-12-16)30-20(18)21(26)28-5;2*1-2/h11,15,17,25H,6-10,12-14H2,1-5H3,(H,24,27);2*1-2H3.
What are the key properties of ethane;methyl 5-(cyclohexen-1-yl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-ylamino]thiophene-2-carboxylate?
ethane;methyl 5-(cyclohexen-1-yl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-ylamino]thiophene-2-carboxylate has a molecular weight of 496.76 g/mol, XLogP of 8.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-(cyclohexen-1-yl)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-ylamino]thiophene-2-carboxylate is sourced from PubChem (CID 143324537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).