N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-propan-2-ylanilino)-2-oxoethyl]thiophene-2-carboxamide

C31H39N3O6S — CID 3215941

IUPACN-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-propan-2-ylanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1cc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2ccc(C(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C31H39N3O6S/c1-19(2)20-11-13-22(14-12-20)34(26(35)18-32-29(36)25-10-9-15-41-25)27(30(37)33-31(3,4)5)21-16-23(38-6)28(40-8)24(17-21)39-7/h9-17,19,27H,18H2,1-8H3,(H,32,36)(H,33,37)
InChIKeyQMFFURYTODMABB-UHFFFAOYSA-N
MW581.74 g/mol
LogP5.32
Rot. Bonds11

About N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-propan-2-ylanilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-propan-2-ylanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215941) has the molecular formula C31H39N3O6S and a molecular weight of 581.74 g/mol. Its IUPAC name is N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-propan-2-ylanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-propan-2-ylanilino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3215941
Molecular FormulaC31H39N3O6S
Molecular Weight581.74 g/mol
Exact Mass581.26
IUPAC NameN-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-propan-2-ylanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1cc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2ccc(C(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C31H39N3O6S/c1-19(2)20-11-13-22(14-12-20)34(26(35)18-32-29(36)25-10-9-15-41-25)27(30(37)33-31(3,4)5)21-16-23(38-6)28(40-8)24(17-21)39-7/h9-17,19,27H,18H2,1-8H3,(H,32,36)(H,33,37)
InChIKeyQMFFURYTODMABB-UHFFFAOYSA-N
XLogP5.32
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-propan-2-ylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-propan-2-ylanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3215941) is N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-propan-2-ylanilino)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-propan-2-ylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-propan-2-ylanilino)-2-oxoethyl]thiophene-2-carboxamide is COc1cc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2ccc(C(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-propan-2-ylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is QMFFURYTODMABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O6S/c1-19(2)20-11-13-22(14-12-20)34(26(35)18-32-29(36)25-10-9-15-41-25)27(30(37)33-31(3,4)5)21-16-23(38-6)28(40-8)24(17-21)39-7/h9-17,19,27H,18H2,1-8H3,(H,32,36)(H,33,37).
What are the key properties of N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-propan-2-ylanilino)-2-oxoethyl]thiophene-2-carboxamide?
N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-propan-2-ylanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 581.74 g/mol, XLogP of 5.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-[2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-4-propan-2-ylanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).