methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-5-pentylthiophene-3-carboxylate

C19H31NO4S — CID 69461936

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-5-pentylthiophene-3-carboxylate
SMILESCCCCCc1cc(C(=O)OC)c(N(C(=O)OC(C)(C)C)C(C)C)s1
InChIInChI=1S/C19H31NO4S/c1-8-9-10-11-14-12-15(17(21)23-7)16(25-14)20(13(2)3)18(22)24-19(4,5)6/h12-13H,8-11H2,1-7H3
InChIKeyMJXGYCNXDSGCSK-UHFFFAOYSA-N
MW369.53 g/mol
LogP5.42
Rot. Bonds7

About methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-5-pentylthiophene-3-carboxylate

methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-5-pentylthiophene-3-carboxylate (PubChem CID 69461936) has the molecular formula C19H31NO4S and a molecular weight of 369.53 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-5-pentylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-5-pentylthiophene-3-carboxylate
PubChem CID69461936
Molecular FormulaC19H31NO4S
Molecular Weight369.53 g/mol
Exact Mass369.20
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-5-pentylthiophene-3-carboxylate
SMILESCCCCCc1cc(C(=O)OC)c(N(C(=O)OC(C)(C)C)C(C)C)s1
InChIInChI=1S/C19H31NO4S/c1-8-9-10-11-14-12-15(17(21)23-7)16(25-14)20(13(2)3)18(22)24-19(4,5)6/h12-13H,8-11H2,1-7H3
InChIKeyMJXGYCNXDSGCSK-UHFFFAOYSA-N
XLogP5.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-octylthiophene-3-carboxylate
CID 72704993
tert-butyl 2-amino-5-decylthiophene-3-carboxylate
CID 21030833
dimethyl 2,5-bis(2-dodecylthieno[3,2-b]thiophen-5-yl)benzene-1,4-dicarboxylate
CID 70565692
dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 67094697
2-amino-5-hexyl-N-propan-2-ylthiophene-3-carboxamide
CID 43367229
methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate
CID 156850157
methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate
CID 18937189
methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate
CID 135375289
tert-butyl N-(5-hexylthiophen-3-yl)carbamate
CID 114749403
5-decyl-2-(N-ethoxycarbonylanilino)thiophene-3-carboxylic acid
CID 174477804
methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate
CID 18937159
methyl 4-(chloromethyl)-5-nonylthiophene-2-carboxylate
CID 598251

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-5-pentylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-5-pentylthiophene-3-carboxylate (CID 69461936) is methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-5-pentylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-5-pentylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-5-pentylthiophene-3-carboxylate is CCCCCc1cc(C(=O)OC)c(N(C(=O)OC(C)(C)C)C(C)C)s1.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-5-pentylthiophene-3-carboxylate?
The InChIKey is MJXGYCNXDSGCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4S/c1-8-9-10-11-14-12-15(17(21)23-7)16(25-14)20(13(2)3)18(22)24-19(4,5)6/h12-13H,8-11H2,1-7H3.
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-5-pentylthiophene-3-carboxylate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-5-pentylthiophene-3-carboxylate has a molecular weight of 369.53 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-5-pentylthiophene-3-carboxylate is sourced from PubChem (CID 69461936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).