ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylthiophene-3-carboxylate

C20H29NO6S — CID 19100735

IUPACethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO6S/c1-8-25-16(22)14-13(12-9-10-12)11-28-15(14)21(17(23)26-19(2,3)4)18(24)27-20(5,6)7/h11-12H,8-10H2,1-7H3
InChIKeyFCIJAVNLDDQFNJ-UHFFFAOYSA-N
MW411.52 g/mol
LogP5.48
Rot. Bonds4

About ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylthiophene-3-carboxylate

ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylthiophene-3-carboxylate (PubChem CID 19100735) has the molecular formula C20H29NO6S and a molecular weight of 411.52 g/mol. Its IUPAC name is ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylthiophene-3-carboxylate
PubChem CID19100735
Molecular FormulaC20H29NO6S
Molecular Weight411.52 g/mol
Exact Mass411.17
IUPAC Nameethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO6S/c1-8-25-16(22)14-13(12-9-10-12)11-28-15(14)21(17(23)26-19(2,3)4)18(24)27-20(5,6)7/h11-12H,8-10H2,1-7H3
InChIKeyFCIJAVNLDDQFNJ-UHFFFAOYSA-N
XLogP5.48
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-4-cyclopropylthiophene-3-carboxylate;hydrochloride
CID 163326154
ethyl 2-[(2-amino-2-methylbutanoyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 79792134
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 71613120
ethyl 4-cyclopropyl-2-(ethylsulfonylamino)thiophene-3-carboxylate
CID 64593291
ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate
CID 114014241
ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 2432665
3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897050
ethyl 2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 79011924
ethyl 4-cyclopropyl-2-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8019991
ethyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 55755588
ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 8895695
ethyl 4-cyclopropyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 51535452

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylthiophene-3-carboxylate (CID 19100735) is ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylthiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylthiophene-3-carboxylate?
The InChIKey is FCIJAVNLDDQFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6S/c1-8-25-16(22)14-13(12-9-10-12)11-28-15(14)21(17(23)26-19(2,3)4)18(24)27-20(5,6)7/h11-12H,8-10H2,1-7H3.
What are the key properties of ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylthiophene-3-carboxylate?
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylthiophene-3-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylthiophene-3-carboxylate is sourced from PubChem (CID 19100735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).