N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide

C29H33N3O6S — CID 3215732

IUPACN-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCCC(C)(C)NC(=O)C(c1cccc(OC)c1)N(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H33N3O6S/c1-5-29(2,3)31-28(35)26(19-8-6-9-21(16-19)36-4)32(20-11-12-22-23(17-20)38-14-13-37-22)25(33)18-30-27(34)24-10-7-15-39-24/h6-12,15-17,26H,5,13-14,18H2,1-4H3,(H,30,34)(H,31,35)
InChIKeyWCPOAGJXMGZEEX-UHFFFAOYSA-N
MW551.67 g/mol
LogP4.34
Rot. Bonds10

About N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215732) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3215732
Molecular FormulaC29H33N3O6S
Molecular Weight551.67 g/mol
Exact Mass551.21
IUPAC NameN-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCCC(C)(C)NC(=O)C(c1cccc(OC)c1)N(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H33N3O6S/c1-5-29(2,3)31-28(35)26(19-8-6-9-21(16-19)36-4)32(20-11-12-22-23(17-20)38-14-13-37-22)25(33)18-30-27(34)24-10-7-15-39-24/h6-12,15-17,26H,5,13-14,18H2,1-4H3,(H,30,34)(H,31,35)
InChIKeyWCPOAGJXMGZEEX-UHFFFAOYSA-N
XLogP4.34
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (CID 3215732) is N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is CCC(C)(C)NC(=O)C(c1cccc(OC)c1)N(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is WCPOAGJXMGZEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-5-29(2,3)31-28(35)26(19-8-6-9-21(16-19)36-4)32(20-11-12-22-23(17-20)38-14-13-37-22)25(33)18-30-27(34)24-10-7-15-39-24/h6-12,15-17,26H,5,13-14,18H2,1-4H3,(H,30,34)(H,31,35).
What are the key properties of N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 551.67 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).