N-[3-(4-bromoanilino)-3-oxopropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide

C17H19BrN4O3S — CID 55951845

IUPACN-[3-(4-bromoanilino)-3-oxopropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
SMILESNC(=O)NC(CC(=O)NCCC(=O)Nc1ccc(Br)cc1)c1cccs1
InChIInChI=1S/C17H19BrN4O3S/c18-11-3-5-12(6-4-11)21-15(23)7-8-20-16(24)10-13(22-17(19)25)14-2-1-9-26-14/h1-6,9,13H,7-8,10H2,(H,20,24)(H,21,23)(H3,19,22,25)
InChIKeyUCYHRTLGOGBVHI-UHFFFAOYSA-N
MW439.34 g/mol
LogP2.76
Rot. Bonds8

About N-[3-(4-bromoanilino)-3-oxopropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide

N-[3-(4-bromoanilino)-3-oxopropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide (PubChem CID 55951845) has the molecular formula C17H19BrN4O3S and a molecular weight of 439.34 g/mol. Its IUPAC name is N-[3-(4-bromoanilino)-3-oxopropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound NameN-[3-(4-bromoanilino)-3-oxopropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
PubChem CID55951845
Molecular FormulaC17H19BrN4O3S
Molecular Weight439.34 g/mol
Exact Mass438.04
IUPAC NameN-[3-(4-bromoanilino)-3-oxopropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
SMILESNC(=O)NC(CC(=O)NCCC(=O)Nc1ccc(Br)cc1)c1cccs1
InChIInChI=1S/C17H19BrN4O3S/c18-11-3-5-12(6-4-11)21-15(23)7-8-20-16(24)10-13(22-17(19)25)14-2-1-9-26-14/h1-6,9,13H,7-8,10H2,(H,20,24)(H,21,23)(H3,19,22,25)
InChIKeyUCYHRTLGOGBVHI-UHFFFAOYSA-N
XLogP2.76
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide?
The IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide (CID 55951845) is N-[3-(4-bromoanilino)-3-oxopropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide.
What is the SMILES notation for N-[3-(4-bromoanilino)-3-oxopropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide?
The canonical SMILES for N-[3-(4-bromoanilino)-3-oxopropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide is NC(=O)NC(CC(=O)NCCC(=O)Nc1ccc(Br)cc1)c1cccs1.
What is the InChIKey of N-[3-(4-bromoanilino)-3-oxopropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide?
The InChIKey is UCYHRTLGOGBVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O3S/c18-11-3-5-12(6-4-11)21-15(23)7-8-20-16(24)10-13(22-17(19)25)14-2-1-9-26-14/h1-6,9,13H,7-8,10H2,(H,20,24)(H,21,23)(H3,19,22,25).
What are the key properties of N-[3-(4-bromoanilino)-3-oxopropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide?
N-[3-(4-bromoanilino)-3-oxopropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide has a molecular weight of 439.34 g/mol, XLogP of 2.76, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromoanilino)-3-oxopropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 55951845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).