N-methyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxamide

C16H18N2O2S2 — CID 41085896

IUPACN-methyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxamide
SMILESCNC(=O)c1ccsc1NC(=O)CCCSc1ccccc1
InChIInChI=1S/C16H18N2O2S2/c1-17-15(20)13-9-11-22-16(13)18-14(19)8-5-10-21-12-6-3-2-4-7-12/h2-4,6-7,9,11H,5,8,10H2,1H3,(H,17,20)(H,18,19)
InChIKeyVKDATPUQNGAKNB-UHFFFAOYSA-N
MW334.47 g/mol
LogP3.62
Rot. Bonds7

About N-methyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxamide

N-methyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxamide (PubChem CID 41085896) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is N-methyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-methyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxamide
PubChem CID41085896
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC NameN-methyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxamide
SMILESCNC(=O)c1ccsc1NC(=O)CCCSc1ccccc1
InChIInChI=1S/C16H18N2O2S2/c1-17-15(20)13-9-11-22-16(13)18-14(19)8-5-10-21-12-6-3-2-4-7-12/h2-4,6-7,9,11H,5,8,10H2,1H3,(H,17,20)(H,18,19)
InChIKeyVKDATPUQNGAKNB-UHFFFAOYSA-N
XLogP3.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(pentanoylamino)thiophene-3-carboxamide
CID 7167243
ethyl N-[2-[4-(4-methoxyphenyl)sulfanylbutanoylamino]thiophene-3-carbonyl]carbamate
CID 41086519
ethyl N-[2-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiophene-3-carbonyl]carbamate
CID 7546528
methyl N-[2-(3-phenoxypropanoylamino)thiophene-3-carbonyl]carbamate
CID 7167057
methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate
CID 41085962
N-(3-hydroxyphenyl)-4-phenylsulfanylbutanamide
CID 129189701
methyl N-[2-(3-phenylpropanoylamino)thiophene-3-carbonyl]carbamate
CID 7167092
methyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiophene-3-carboxylate
CID 7546520
2-(4-phenylsulfanylbutanoylamino)acetic acid
CID 43239031
N-ethoxy-4-phenylsulfanylbutanamide
CID 60717776
2-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiophene-3-carboxamide
CID 7254924
4-phenylsulfanyl-N-[phenyl(thiophen-2-yl)methyl]butanamide
CID 24683529

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxamide?
The IUPAC name of N-methyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxamide (CID 41085896) is N-methyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxamide.
What is the SMILES notation for N-methyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxamide?
The canonical SMILES for N-methyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxamide is CNC(=O)c1ccsc1NC(=O)CCCSc1ccccc1.
What is the InChIKey of N-methyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxamide?
The InChIKey is VKDATPUQNGAKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c1-17-15(20)13-9-11-22-16(13)18-14(19)8-5-10-21-12-6-3-2-4-7-12/h2-4,6-7,9,11H,5,8,10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of N-methyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxamide?
N-methyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxamide has a molecular weight of 334.47 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxamide is sourced from PubChem (CID 41085896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).