methyl 3-[2-ethylhexanoyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate

C20H31NO4S — CID 70989127

IUPACmethyl 3-[2-ethylhexanoyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate
SMILESCCCCC(CC)C(=O)N(c1ccsc1C(=O)OC)C1CCC(O)CC1
InChIInChI=1S/C20H31NO4S/c1-4-6-7-14(5-2)19(23)21(15-8-10-16(22)11-9-15)17-12-13-26-18(17)20(24)25-3/h12-16,22H,4-11H2,1-3H3
InChIKeyDPCKFEHCKKZBDA-UHFFFAOYSA-N
MW381.54 g/mol
LogP4.39
Rot. Bonds8

About methyl 3-[2-ethylhexanoyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate

methyl 3-[2-ethylhexanoyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate (PubChem CID 70989127) has the molecular formula C20H31NO4S and a molecular weight of 381.54 g/mol. Its IUPAC name is methyl 3-[2-ethylhexanoyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-ethylhexanoyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate
PubChem CID70989127
Molecular FormulaC20H31NO4S
Molecular Weight381.54 g/mol
Exact Mass381.20
IUPAC Namemethyl 3-[2-ethylhexanoyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate
SMILESCCCCC(CC)C(=O)N(c1ccsc1C(=O)OC)C1CCC(O)CC1
InChIInChI=1S/C20H31NO4S/c1-4-6-7-14(5-2)19(23)21(15-8-10-16(22)11-9-15)17-12-13-26-18(17)20(24)25-3/h12-16,22H,4-11H2,1-3H3
InChIKeyDPCKFEHCKKZBDA-UHFFFAOYSA-N
XLogP4.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-ethylpentanoyl-(4-hydroxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate
CID 89163485
methyl 3-[2-ethylhexanoyl-(4-methylsulfonyloxycyclohexyl)amino]-5-(4-methylidenecyclohexyl)thiophene-2-carboxylate
CID 89163487
methyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 7262156
methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate
CID 114246788
(2S)-2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]hexanoic acid
CID 104934657
ethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 7360649
methyl 5-(cyclohexen-1-yl)-3-[(2-ethyl-5-methylhexanoyl)-piperidin-4-ylamino]thiophene-2-carboxylate
CID 89468640
(2R)-N-(cyclopropylmethyl)-2-ethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexanamide
CID 7361230
methyl 2-[(4-hydroxycyclohexyl)-methylamino]benzoate
CID 117029658
methyl 3-[[2-[(1-methoxy-1-oxohexan-2-yl)amino]-2-oxoethyl]sulfamoyl]thiophene-2-carboxylate
CID 3699579
methyl 3-hex-1-enylthiophene-2-carboxylate
CID 141160515
methyl 3-[(4-methylcyclohex-3-ene-1-carbonyl)-propan-2-ylamino]thiophene-2-carboxylate
CID 142679189

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-ethylhexanoyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-ethylhexanoyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate (CID 70989127) is methyl 3-[2-ethylhexanoyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-ethylhexanoyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-ethylhexanoyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate is CCCCC(CC)C(=O)N(c1ccsc1C(=O)OC)C1CCC(O)CC1.
What is the InChIKey of methyl 3-[2-ethylhexanoyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate?
The InChIKey is DPCKFEHCKKZBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4S/c1-4-6-7-14(5-2)19(23)21(15-8-10-16(22)11-9-15)17-12-13-26-18(17)20(24)25-3/h12-16,22H,4-11H2,1-3H3.
What are the key properties of methyl 3-[2-ethylhexanoyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate?
methyl 3-[2-ethylhexanoyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate has a molecular weight of 381.54 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-ethylhexanoyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 70989127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).