[1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

C20H22N4O3S2 — CID 42977181

IUPAC[1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC(C)C(=O)N(C)c2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C20H22N4O3S2/c1-4-24-18(16-11-8-12-28-16)21-22-20(24)29-13-17(25)27-14(2)19(26)23(3)15-9-6-5-7-10-15/h5-12,14H,4,13H2,1-3H3
InChIKeyXVNXYFMSCGMBBP-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.71
Rot. Bonds8

About [1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

[1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 42977181) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is [1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID42977181
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name[1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC(C)C(=O)N(C)c2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C20H22N4O3S2/c1-4-24-18(16-11-8-12-28-16)21-22-20(24)29-13-17(25)27-14(2)19(26)23(3)15-9-6-5-7-10-15/h5-12,14H,4,13H2,1-3H3
InChIKeyXVNXYFMSCGMBBP-UHFFFAOYSA-N
XLogP3.71
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

N-ethyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2586522
(2-methoxyphenyl) 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78777322
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 46623874
3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide
CID 37284481
propan-2-yl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 938448
propan-2-yl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7846554
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
CID 7181840
methyl (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate
CID 41075426
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41146550
N-benzyl-N-ethyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55304463
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 6915654

Frequently Asked Questions

What is the IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 42977181) is [1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for [1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for [1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCn1c(SCC(=O)OC(C)C(=O)N(C)c2ccccc2)nnc1-c1cccs1.
What is the InChIKey of [1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is XVNXYFMSCGMBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-4-24-18(16-11-8-12-28-16)21-22-20(24)29-13-17(25)27-14(2)19(26)23(3)15-9-6-5-7-10-15/h5-12,14H,4,13H2,1-3H3.
What are the key properties of [1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
[1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 430.56 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 42977181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).