N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]ethyl]sulfanylpropanamide

C22H23N3O4S3 — CID 55505440

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]ethyl]sulfanylpropanamide
SMILESCc1cc(NC(=O)C(C)SCC(=O)Nc2sc3c(c2C(=O)c2cccs2)CCCC3)no1
InChIInChI=1S/C22H23N3O4S3/c1-12-10-17(25-29-12)23-21(28)13(2)31-11-18(26)24-22-19(20(27)16-8-5-9-30-16)14-6-3-4-7-15(14)32-22/h5,8-10,13H,3-4,6-7,11H2,1-2H3,(H,24,26)(H,23,25,28)
InChIKeyUVUXFKSJUCXICQ-UHFFFAOYSA-N
MW489.64 g/mol
LogP4.91
Rot. Bonds8

About N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]ethyl]sulfanylpropanamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]ethyl]sulfanylpropanamide (PubChem CID 55505440) has the molecular formula C22H23N3O4S3 and a molecular weight of 489.64 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]ethyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]ethyl]sulfanylpropanamide
PubChem CID55505440
Molecular FormulaC22H23N3O4S3
Molecular Weight489.64 g/mol
Exact Mass489.09
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]ethyl]sulfanylpropanamide
SMILESCc1cc(NC(=O)C(C)SCC(=O)Nc2sc3c(c2C(=O)c2cccs2)CCCC3)no1
InChIInChI=1S/C22H23N3O4S3/c1-12-10-17(25-29-12)23-21(28)13(2)31-11-18(26)24-22-19(20(27)16-8-5-9-30-16)14-6-3-4-7-15(14)32-22/h5,8-10,13H,3-4,6-7,11H2,1-2H3,(H,24,26)(H,23,25,28)
InChIKeyUVUXFKSJUCXICQ-UHFFFAOYSA-N
XLogP4.91
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]ethyl]sulfanylpropanamide with MolForge

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Related Compounds

2-[2-[[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 55338289
2-(2-methylpropylsulfonyl)-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 112830740
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]ethyl]sulfanylpropanamide
CID 97004882
2-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 43006723
3-ethoxy-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 56500560
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylpropanamide
CID 134056503
2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 17408045
(2R)-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 40714205
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7733721
(2R)-2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 8502344
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 55505294
(2S)-2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7935200

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]ethyl]sulfanylpropanamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]ethyl]sulfanylpropanamide (CID 55505440) is N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]ethyl]sulfanylpropanamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]ethyl]sulfanylpropanamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]ethyl]sulfanylpropanamide is Cc1cc(NC(=O)C(C)SCC(=O)Nc2sc3c(c2C(=O)c2cccs2)CCCC3)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]ethyl]sulfanylpropanamide?
The InChIKey is UVUXFKSJUCXICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S3/c1-12-10-17(25-29-12)23-21(28)13(2)31-11-18(26)24-22-19(20(27)16-8-5-9-30-16)14-6-3-4-7-15(14)32-22/h5,8-10,13H,3-4,6-7,11H2,1-2H3,(H,24,26)(H,23,25,28).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]ethyl]sulfanylpropanamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]ethyl]sulfanylpropanamide has a molecular weight of 489.64 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]ethyl]sulfanylpropanamide is sourced from PubChem (CID 55505440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).