ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate;ethyl 4-methyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate;piperidine

C30H45ClN4O6S2 — CID 159183923

IUPACethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate;ethyl 4-methyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate;piperidine
SMILESC1CCNCC1.CCOC(=O)c1c(C)csc1NC(=O)CCl.CCOC(=O)c1c(C)csc1NC(=O)CN1CCCCC1
InChIInChI=1S/C15H22N2O3S.C10H12ClNO3S.C5H11N/c1-3-20-15(19)13-11(2)10-21-14(13)16-12(18)9-17-7-5-4-6-8-17;1-3-15-10(14)8-6(2)5-16-9(8)12-7(13)4-11;1-2-4-6-5-3-1/h10H,3-9H2,1-2H3,(H,16,18);5H,3-4H2,1-2H3,(H,12,13);6H,1-5H2
InChIKeyKNFYNZMDZVNZQX-UHFFFAOYSA-N
MW657.30 g/mol
LogP5.83
Rot. Bonds9

About ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate;ethyl 4-methyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate;piperidine

ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate;ethyl 4-methyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate;piperidine (PubChem CID 159183923) has the molecular formula C30H45ClN4O6S2 and a molecular weight of 657.30 g/mol. Its IUPAC name is ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate;ethyl 4-methyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate;piperidine.

Molecular Properties

Compound Nameethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate;ethyl 4-methyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate;piperidine
PubChem CID159183923
Molecular FormulaC30H45ClN4O6S2
Molecular Weight657.30 g/mol
Exact Mass656.25
IUPAC Nameethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate;ethyl 4-methyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate;piperidine
SMILESC1CCNCC1.CCOC(=O)c1c(C)csc1NC(=O)CCl.CCOC(=O)c1c(C)csc1NC(=O)CN1CCCCC1
InChIInChI=1S/C15H22N2O3S.C10H12ClNO3S.C5H11N/c1-3-20-15(19)13-11(2)10-21-14(13)16-12(18)9-17-7-5-4-6-8-17;1-3-15-10(14)8-6(2)5-16-9(8)12-7(13)4-11;1-2-4-6-5-3-1/h10H,3-9H2,1-2H3,(H,16,18);5H,3-4H2,1-2H3,(H,12,13);6H,1-5H2
InChIKeyKNFYNZMDZVNZQX-UHFFFAOYSA-N
XLogP5.83
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.30
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate;ethyl 4-methyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate;piperidine?
The IUPAC name of ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate;ethyl 4-methyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate;piperidine (CID 159183923) is ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate;ethyl 4-methyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate;piperidine.
What is the SMILES notation for ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate;ethyl 4-methyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate;piperidine?
The canonical SMILES for ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate;ethyl 4-methyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate;piperidine is C1CCNCC1.CCOC(=O)c1c(C)csc1NC(=O)CCl.CCOC(=O)c1c(C)csc1NC(=O)CN1CCCCC1.
What is the InChIKey of ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate;ethyl 4-methyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate;piperidine?
The InChIKey is KNFYNZMDZVNZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S.C10H12ClNO3S.C5H11N/c1-3-20-15(19)13-11(2)10-21-14(13)16-12(18)9-17-7-5-4-6-8-17;1-3-15-10(14)8-6(2)5-16-9(8)12-7(13)4-11;1-2-4-6-5-3-1/h10H,3-9H2,1-2H3,(H,16,18);5H,3-4H2,1-2H3,(H,12,13);6H,1-5H2.
What are the key properties of ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate;ethyl 4-methyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate;piperidine?
ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate;ethyl 4-methyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate;piperidine has a molecular weight of 657.30 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate;ethyl 4-methyl-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate;piperidine is sourced from PubChem (CID 159183923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).