[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

C20H17N3O6S3 — CID 30974098

IUPAC[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
SMILESCC(=O)NCc1ccc(C(=O)COC(=O)c2ccc(Sc3nc(C)cs3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C20H17N3O6S3/c1-11-10-30-20(22-11)32-17-5-3-13(7-15(17)23(27)28)19(26)29-9-16(25)18-6-4-14(31-18)8-21-12(2)24/h3-7,10H,8-9H2,1-2H3,(H,21,24)
InChIKeyNQRHXJWKATWUKH-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.25
Rot. Bonds9

About [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 30974098) has the molecular formula C20H17N3O6S3 and a molecular weight of 491.57 g/mol. Its IUPAC name is [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
PubChem CID30974098
Molecular FormulaC20H17N3O6S3
Molecular Weight491.57 g/mol
Exact Mass491.03
IUPAC Name[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
SMILESCC(=O)NCc1ccc(C(=O)COC(=O)c2ccc(Sc3nc(C)cs3)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C20H17N3O6S3/c1-11-10-30-20(22-11)32-17-5-3-13(7-15(17)23(27)28)19(26)29-9-16(25)18-6-4-14(31-18)8-21-12(2)24/h3-7,10H,8-9H2,1-2H3,(H,21,24)
InChIKeyNQRHXJWKATWUKH-UHFFFAOYSA-N
XLogP4.25
TPSA128.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 46795591
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 35971968
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 42985762
ethyl 2,5-dimethyl-4-[2-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 2418000
(4-tert-butylphenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2426463
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 35971907
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 46610766
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 16959167
N-(2-amino-2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 119627793
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 42979599
N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 27538967
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 31982134

Frequently Asked Questions

What is the IUPAC name of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The IUPAC name of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (CID 30974098) is [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.
What is the SMILES notation for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The canonical SMILES for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is CC(=O)NCc1ccc(C(=O)COC(=O)c2ccc(Sc3nc(C)cs3)c([N+](=O)[O-])c2)s1.
What is the InChIKey of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The InChIKey is NQRHXJWKATWUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6S3/c1-11-10-30-20(22-11)32-17-5-3-13(7-15(17)23(27)28)19(26)29-9-16(25)18-6-4-14(31-18)8-21-12(2)24/h3-7,10H,8-9H2,1-2H3,(H,21,24).
What are the key properties of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 491.57 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 30974098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).