N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]thiophene-2-carboxamide

C18H21ClN2O4S — CID 3690006

IUPACN-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]thiophene-2-carboxamide
SMILESCCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)CCCl
InChIInChI=1S/C18H21ClN2O4S/c1-3-24-14-11-13(21-18(23)16-6-5-9-26-16)15(25-4-2)10-12(14)20-17(22)7-8-19/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyNJJKAARRUPGBRD-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.37
Rot. Bonds9

About N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]thiophene-2-carboxamide

N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]thiophene-2-carboxamide (PubChem CID 3690006) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]thiophene-2-carboxamide
PubChem CID3690006
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC NameN-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]thiophene-2-carboxamide
SMILESCCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)CCCl
InChIInChI=1S/C18H21ClN2O4S/c1-3-24-14-11-13(21-18(23)16-6-5-9-26-16)15(25-4-2)10-12(14)20-17(22)7-8-19/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyNJJKAARRUPGBRD-UHFFFAOYSA-N
XLogP4.37
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamido-2,5-diethoxyphenyl)thiophene-2-carboxamide
CID 863526
ethyl 2-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-2-oxoacetate
CID 3189536
N-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2,5-diethoxyphenyl]thiophene-2-carboxamide
CID 3874381
4-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-4-oxobut-2-enoic acid
CID 1374365
(2S)-N-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]oxolane-2-carboxamide
CID 1138798
N'-[2,5-dimethoxy-4-(thiophene-2-carbonylamino)phenyl]-N-(2,3-dimethylphenyl)butanediamide
CID 1139091
N-[4-[3-(diethylamino)propylcarbamothioylamino]-2,5-diethoxyphenyl]thiophene-2-carboxamide
CID 3186757
N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]cyclopropanecarboxamide
CID 3173030
N-[3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 42896149
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 26663462
N-[2-chloro-5-[(2,5-diethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 26682667
N-[2-[(2-aminoacetyl)amino]-4,5-dimethoxyphenyl]thiophene-2-carboxamide
CID 39184898

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]thiophene-2-carboxamide (CID 3690006) is N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]thiophene-2-carboxamide is CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)CCCl.
What is the InChIKey of N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]thiophene-2-carboxamide?
The InChIKey is NJJKAARRUPGBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4S/c1-3-24-14-11-13(21-18(23)16-6-5-9-26-16)15(25-4-2)10-12(14)20-17(22)7-8-19/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]thiophene-2-carboxamide?
N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]thiophene-2-carboxamide has a molecular weight of 396.90 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 3690006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).