2-[[4-[2-(3-aminopropanoylamino)-6-methylphenyl]benzoyl]amino]thiophene-3-carboxamide

C22H22N4O3S — CID 175459454

IUPAC2-[[4-[2-(3-aminopropanoylamino)-6-methylphenyl]benzoyl]amino]thiophene-3-carboxamide
SMILESCc1cccc(NC(=O)CCN)c1-c1ccc(C(=O)Nc2sccc2C(N)=O)cc1
InChIInChI=1S/C22H22N4O3S/c1-13-3-2-4-17(25-18(27)9-11-23)19(13)14-5-7-15(8-6-14)21(29)26-22-16(20(24)28)10-12-30-22/h2-8,10,12H,9,11,23H2,1H3,(H2,24,28)(H,25,27)(H,26,29)
InChIKeyBTOMLBGILZRMBD-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.36
Rot. Bonds7

About 2-[[4-[2-(3-aminopropanoylamino)-6-methylphenyl]benzoyl]amino]thiophene-3-carboxamide

2-[[4-[2-(3-aminopropanoylamino)-6-methylphenyl]benzoyl]amino]thiophene-3-carboxamide (PubChem CID 175459454) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[[4-[2-(3-aminopropanoylamino)-6-methylphenyl]benzoyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[4-[2-(3-aminopropanoylamino)-6-methylphenyl]benzoyl]amino]thiophene-3-carboxamide
PubChem CID175459454
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name2-[[4-[2-(3-aminopropanoylamino)-6-methylphenyl]benzoyl]amino]thiophene-3-carboxamide
SMILESCc1cccc(NC(=O)CCN)c1-c1ccc(C(=O)Nc2sccc2C(N)=O)cc1
InChIInChI=1S/C22H22N4O3S/c1-13-3-2-4-17(25-18(27)9-11-23)19(13)14-5-7-15(8-6-14)21(29)26-22-16(20(24)28)10-12-30-22/h2-8,10,12H,9,11,23H2,1H3,(H2,24,28)(H,25,27)(H,26,29)
InChIKeyBTOMLBGILZRMBD-UHFFFAOYSA-N
XLogP3.36
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(3-aminopropanoylamino)-6-methylphenyl]benzoyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[4-[2-(3-aminopropanoylamino)-6-methylphenyl]benzoyl]amino]thiophene-3-carboxamide (CID 175459454) is 2-[[4-[2-(3-aminopropanoylamino)-6-methylphenyl]benzoyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[4-[2-(3-aminopropanoylamino)-6-methylphenyl]benzoyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[4-[2-(3-aminopropanoylamino)-6-methylphenyl]benzoyl]amino]thiophene-3-carboxamide is Cc1cccc(NC(=O)CCN)c1-c1ccc(C(=O)Nc2sccc2C(N)=O)cc1.
What is the InChIKey of 2-[[4-[2-(3-aminopropanoylamino)-6-methylphenyl]benzoyl]amino]thiophene-3-carboxamide?
The InChIKey is BTOMLBGILZRMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-13-3-2-4-17(25-18(27)9-11-23)19(13)14-5-7-15(8-6-14)21(29)26-22-16(20(24)28)10-12-30-22/h2-8,10,12H,9,11,23H2,1H3,(H2,24,28)(H,25,27)(H,26,29).
What are the key properties of 2-[[4-[2-(3-aminopropanoylamino)-6-methylphenyl]benzoyl]amino]thiophene-3-carboxamide?
2-[[4-[2-(3-aminopropanoylamino)-6-methylphenyl]benzoyl]amino]thiophene-3-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.36, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(3-aminopropanoylamino)-6-methylphenyl]benzoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 175459454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).