tert-butyl 2-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]acetate

C25H27ClN2O5S — CID 71201371

IUPACtert-butyl 2-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]acetate
SMILESCNc1cc(-c2ccc(Cl)cc2)sc1C(=O)Nc1ccc(OCC(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C25H27ClN2O5S/c1-25(2,3)33-22(29)14-32-19-11-10-17(12-20(19)31-5)28-24(30)23-18(27-4)13-21(34-23)15-6-8-16(26)9-7-15/h6-13,27H,14H2,1-5H3,(H,28,30)
InChIKeySDLTZWWDVMBCTR-UHFFFAOYSA-N
MW503.02 g/mol
LogP6.09
Rot. Bonds8

About tert-butyl 2-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]acetate

tert-butyl 2-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]acetate (PubChem CID 71201371) has the molecular formula C25H27ClN2O5S and a molecular weight of 503.02 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]acetate
PubChem CID71201371
Molecular FormulaC25H27ClN2O5S
Molecular Weight503.02 g/mol
Exact Mass502.13
IUPAC Nametert-butyl 2-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]acetate
SMILESCNc1cc(-c2ccc(Cl)cc2)sc1C(=O)Nc1ccc(OCC(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C25H27ClN2O5S/c1-25(2,3)33-22(29)14-32-19-11-10-17(12-20(19)31-5)28-24(30)23-18(27-4)13-21(34-23)15-6-8-16(26)9-7-15/h6-13,27H,14H2,1-5H3,(H,28,30)
InChIKeySDLTZWWDVMBCTR-UHFFFAOYSA-N
XLogP6.09
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.02
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]acetate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-[1-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]-2-methylpropan-2-yl] oxalate
CID 71201359
5-(4-chlorophenyl)-N-[3-methoxy-4-[2-(N-methylanilino)ethoxy]phenyl]-3-(methylamino)thiophene-2-carboxamide
CID 71162618
5-(4-chlorophenyl)-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-3-(methylamino)thiophene-2-carboxamide
CID 71206243
5-(4-chlorophenyl)-N-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide
CID 71201271
(Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide
CID 44528974
5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077972
5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid
CID 118486195
3-amino-5-(4-chlorophenyl)-N-[4-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]thiophene-2-carboxamide
CID 69499824
5-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
CID 2757211
tert-butyl 2-(4-amino-2-methoxyphenoxy)acetate
CID 58858064
tert-butyl N-[5-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-methoxyphenyl]carbamate
CID 55655005
tert-butyl 2-[3-(3,4-dimethoxyphenyl)phenoxy]acetate
CID 67720502

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]acetate (CID 71201371) is tert-butyl 2-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]acetate is CNc1cc(-c2ccc(Cl)cc2)sc1C(=O)Nc1ccc(OCC(=O)OC(C)(C)C)c(OC)c1.
What is the InChIKey of tert-butyl 2-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]acetate?
The InChIKey is SDLTZWWDVMBCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O5S/c1-25(2,3)33-22(29)14-32-19-11-10-17(12-20(19)31-5)28-24(30)23-18(27-4)13-21(34-23)15-6-8-16(26)9-7-15/h6-13,27H,14H2,1-5H3,(H,28,30).
What are the key properties of tert-butyl 2-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]acetate?
tert-butyl 2-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]acetate has a molecular weight of 503.02 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 71201371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).