N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[prop-2-enyl(quinolin-8-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide

C29H31N3O5S2 — CID 4666253

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[prop-2-enyl(quinolin-8-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C29H31N3O5S2/c1-4-16-32(39(34,35)27-11-5-8-23-9-6-15-30-29(23)27)21-28(33)31(20-24-10-7-18-38-24)17-14-22-12-13-25(36-2)26(19-22)37-3/h4-13,15,18-19H,1,14,16-17,20-21H2,2-3H3
InChIKeyBEBWDCBPBOLSJU-UHFFFAOYSA-N
MW565.72 g/mol
LogP4.76
Rot. Bonds13

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[prop-2-enyl(quinolin-8-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[prop-2-enyl(quinolin-8-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4666253) has the molecular formula C29H31N3O5S2 and a molecular weight of 565.72 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[prop-2-enyl(quinolin-8-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[prop-2-enyl(quinolin-8-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID4666253
Molecular FormulaC29H31N3O5S2
Molecular Weight565.72 g/mol
Exact Mass565.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[prop-2-enyl(quinolin-8-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C29H31N3O5S2/c1-4-16-32(39(34,35)27-11-5-8-23-9-6-15-30-29(23)27)21-28(33)31(20-24-10-7-18-38-24)17-14-22-12-13-25(36-2)26(19-22)37-3/h4-13,15,18-19H,1,14,16-17,20-21H2,2-3H3
InChIKeyBEBWDCBPBOLSJU-UHFFFAOYSA-N
XLogP4.76
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.72
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-oxolan-2-yl]methyl-quinolin-8-ylsulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 98400085
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 4261976
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzamide
CID 4032693
2-[cyclopropyl(quinolin-8-ylsulfonyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3672193
4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 4208975
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide
CID 3438241
2-[(3,5-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5038837
2-[(4-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3931657
2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4004907
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5020779
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3314450
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]propanamide
CID 3505750

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[prop-2-enyl(quinolin-8-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[prop-2-enyl(quinolin-8-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 4666253) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[prop-2-enyl(quinolin-8-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[prop-2-enyl(quinolin-8-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[prop-2-enyl(quinolin-8-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide is C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[prop-2-enyl(quinolin-8-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is BEBWDCBPBOLSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5S2/c1-4-16-32(39(34,35)27-11-5-8-23-9-6-15-30-29(23)27)21-28(33)31(20-24-10-7-18-38-24)17-14-22-12-13-25(36-2)26(19-22)37-3/h4-13,15,18-19H,1,14,16-17,20-21H2,2-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[prop-2-enyl(quinolin-8-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[prop-2-enyl(quinolin-8-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 565.72 g/mol, XLogP of 4.76, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[prop-2-enyl(quinolin-8-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4666253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).