N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyl-4-nitrothiophene-2-carboxamide

C16H17N3O5S — CID 39040499

IUPACN-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCCNC(=O)COc1cccc(NC(=O)c2cc([N+](=O)[O-])c(C)s2)c1
InChIInChI=1S/C16H17N3O5S/c1-3-17-15(20)9-24-12-6-4-5-11(7-12)18-16(21)14-8-13(19(22)23)10(2)25-14/h4-8H,3,9H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyMQGSPXXDJIUTBH-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.73
Rot. Bonds7

About N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyl-4-nitrothiophene-2-carboxamide

N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 39040499) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID39040499
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC NameN-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCCNC(=O)COc1cccc(NC(=O)c2cc([N+](=O)[O-])c(C)s2)c1
InChIInChI=1S/C16H17N3O5S/c1-3-17-15(20)9-24-12-6-4-5-11(7-12)18-16(21)14-8-13(19(22)23)10(2)25-14/h4-8H,3,9H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyMQGSPXXDJIUTBH-UHFFFAOYSA-N
XLogP2.73
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 31814497
N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 34871494
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-methyl-3-nitrobenzamide
CID 32938409
2-chloro-N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]benzamide
CID 39044160
N-ethyl-2-[3-(methylamino)phenoxy]acetamide
CID 143296990
N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-iodobenzamide
CID 39043842
2-bromo-N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]benzamide
CID 34875961
4-tert-butyl-N-[2-[3-[2-(ethylamino)-2-oxoethoxy]anilino]-2-oxoethyl]benzamide
CID 39042630
2-[3-[[2-(2-tert-butylphenoxy)acetyl]amino]phenoxy]-N-ethylacetamide
CID 34870464
3-[2-(dimethylamino)-2-oxoethoxy]-N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]benzamide
CID 55777943
N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide
CID 39042400
tert-butyl N-methyl-N-[[3-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]phenyl]methyl]carbamate
CID 55850175

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyl-4-nitrothiophene-2-carboxamide (CID 39040499) is N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyl-4-nitrothiophene-2-carboxamide is CCNC(=O)COc1cccc(NC(=O)c2cc([N+](=O)[O-])c(C)s2)c1.
What is the InChIKey of N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is MQGSPXXDJIUTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-3-17-15(20)9-24-12-6-4-5-11(7-12)18-16(21)14-8-13(19(22)23)10(2)25-14/h4-8H,3,9H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyl-4-nitrothiophene-2-carboxamide?
N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 363.40 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 39040499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).