N,5-ditert-butyl-2-[3-(6-ethyl-3-pyridinyl)-4-methylanilino]-N-(2-formamidoethyl)thiophene-3-carboxamide;formamide

C31H43N5O3S — CID 143942943

IUPACN,5-ditert-butyl-2-[3-(6-ethyl-3-pyridinyl)-4-methylanilino]-N-(2-formamidoethyl)thiophene-3-carboxamide;formamide
SMILESCCc1ccc(-c2cc(Nc3sc(C(C)(C)C)cc3C(=O)N(CCNC=O)C(C)(C)C)ccc2C)cn1.NC=O
InChIInChI=1S/C30H40N4O2S.CH3NO/c1-9-22-13-11-21(18-32-22)24-16-23(12-10-20(24)2)33-27-25(17-26(37-27)29(3,4)5)28(36)34(30(6,7)8)15-14-31-19-35;2-1-3/h10-13,16-19,33H,9,14-15H2,1-8H3,(H,31,35);1H,(H2,2,3)
InChIKeyHLIVILJEHQXAGG-UHFFFAOYSA-N
MW565.78 g/mol
LogP5.81
Rot. Bonds9

About N,5-ditert-butyl-2-[3-(6-ethyl-3-pyridinyl)-4-methylanilino]-N-(2-formamidoethyl)thiophene-3-carboxamide;formamide

N,5-ditert-butyl-2-[3-(6-ethyl-3-pyridinyl)-4-methylanilino]-N-(2-formamidoethyl)thiophene-3-carboxamide;formamide (PubChem CID 143942943) has the molecular formula C31H43N5O3S and a molecular weight of 565.78 g/mol. Its IUPAC name is N,5-ditert-butyl-2-[3-(6-ethyl-3-pyridinyl)-4-methylanilino]-N-(2-formamidoethyl)thiophene-3-carboxamide;formamide.

Molecular Properties

Compound NameN,5-ditert-butyl-2-[3-(6-ethyl-3-pyridinyl)-4-methylanilino]-N-(2-formamidoethyl)thiophene-3-carboxamide;formamide
PubChem CID143942943
Molecular FormulaC31H43N5O3S
Molecular Weight565.78 g/mol
Exact Mass565.31
IUPAC NameN,5-ditert-butyl-2-[3-(6-ethyl-3-pyridinyl)-4-methylanilino]-N-(2-formamidoethyl)thiophene-3-carboxamide;formamide
SMILESCCc1ccc(-c2cc(Nc3sc(C(C)(C)C)cc3C(=O)N(CCNC=O)C(C)(C)C)ccc2C)cn1.NC=O
InChIInChI=1S/C30H40N4O2S.CH3NO/c1-9-22-13-11-21(18-32-22)24-16-23(12-10-20(24)2)33-27-25(17-26(37-27)29(3,4)5)28(36)34(30(6,7)8)15-14-31-19-35;2-1-3/h10-13,16-19,33H,9,14-15H2,1-8H3,(H,31,35);1H,(H2,2,3)
InChIKeyHLIVILJEHQXAGG-UHFFFAOYSA-N
XLogP5.81
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.78
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,5-ditert-butyl-2-[3-(6-ethyl-3-pyridinyl)-4-methylanilino]-N-(2-formamidoethyl)thiophene-3-carboxamide;formamide?
The IUPAC name of N,5-ditert-butyl-2-[3-(6-ethyl-3-pyridinyl)-4-methylanilino]-N-(2-formamidoethyl)thiophene-3-carboxamide;formamide (CID 143942943) is N,5-ditert-butyl-2-[3-(6-ethyl-3-pyridinyl)-4-methylanilino]-N-(2-formamidoethyl)thiophene-3-carboxamide;formamide.
What is the SMILES notation for N,5-ditert-butyl-2-[3-(6-ethyl-3-pyridinyl)-4-methylanilino]-N-(2-formamidoethyl)thiophene-3-carboxamide;formamide?
The canonical SMILES for N,5-ditert-butyl-2-[3-(6-ethyl-3-pyridinyl)-4-methylanilino]-N-(2-formamidoethyl)thiophene-3-carboxamide;formamide is CCc1ccc(-c2cc(Nc3sc(C(C)(C)C)cc3C(=O)N(CCNC=O)C(C)(C)C)ccc2C)cn1.NC=O.
What is the InChIKey of N,5-ditert-butyl-2-[3-(6-ethyl-3-pyridinyl)-4-methylanilino]-N-(2-formamidoethyl)thiophene-3-carboxamide;formamide?
The InChIKey is HLIVILJEHQXAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O2S.CH3NO/c1-9-22-13-11-21(18-32-22)24-16-23(12-10-20(24)2)33-27-25(17-26(37-27)29(3,4)5)28(36)34(30(6,7)8)15-14-31-19-35;2-1-3/h10-13,16-19,33H,9,14-15H2,1-8H3,(H,31,35);1H,(H2,2,3).
What are the key properties of N,5-ditert-butyl-2-[3-(6-ethyl-3-pyridinyl)-4-methylanilino]-N-(2-formamidoethyl)thiophene-3-carboxamide;formamide?
N,5-ditert-butyl-2-[3-(6-ethyl-3-pyridinyl)-4-methylanilino]-N-(2-formamidoethyl)thiophene-3-carboxamide;formamide has a molecular weight of 565.78 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-ditert-butyl-2-[3-(6-ethyl-3-pyridinyl)-4-methylanilino]-N-(2-formamidoethyl)thiophene-3-carboxamide;formamide is sourced from PubChem (CID 143942943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).