(6-chloro-3-pyridinyl)methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate

C18H21ClN2O3S — CID 31057220

IUPAC(6-chloro-3-pyridinyl)methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)C(C)(C)C)c(C(=O)OCc2ccc(Cl)nc2)c1C
InChIInChI=1S/C18H21ClN2O3S/c1-10-11(2)25-15(21-17(23)18(3,4)5)14(10)16(22)24-9-12-6-7-13(19)20-8-12/h6-8H,9H2,1-5H3,(H,21,23)
InChIKeyMIMUWBUYHVBOJU-UHFFFAOYSA-N
MW380.90 g/mol
LogP4.75
Rot. Bonds4

About (6-chloro-3-pyridinyl)methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate

(6-chloro-3-pyridinyl)methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 31057220) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID31057220
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name(6-chloro-3-pyridinyl)methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)C(C)(C)C)c(C(=O)OCc2ccc(Cl)nc2)c1C
InChIInChI=1S/C18H21ClN2O3S/c1-10-11(2)25-15(21-17(23)18(3,4)5)14(10)16(22)24-9-12-6-7-13(19)20-8-12/h6-8H,9H2,1-5H3,(H,21,23)
InChIKeyMIMUWBUYHVBOJU-UHFFFAOYSA-N
XLogP4.75
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carbonyl]oxymethyl]furan-2-carboxylate
CID 32933113
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 46819438
[2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 33068928
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 27541612
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 26171042
methyl 2-[(3-amino-2,2-dimethylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 115426626
(6-chloro-3-pyridinyl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 30601058
ethyl 2-[(6-chloropyridine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 52895368
(6-chloro-3-pyridinyl)methyl N-(2,2,2-trichloroacetyl)carbamate
CID 56976750
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 43981331

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate (CID 31057220) is (6-chloro-3-pyridinyl)methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate is Cc1sc(NC(=O)C(C)(C)C)c(C(=O)OCc2ccc(Cl)nc2)c1C.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is MIMUWBUYHVBOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c1-10-11(2)25-15(21-17(23)18(3,4)5)14(10)16(22)24-9-12-6-7-13(19)20-8-12/h6-8H,9H2,1-5H3,(H,21,23).
What are the key properties of (6-chloro-3-pyridinyl)methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
(6-chloro-3-pyridinyl)methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 380.90 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 31057220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).