2-[[(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide

C17H18N6O2S2 — CID 9382904

IUPAC2-[[(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide
SMILESCc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2sccc2C(N)=O)cc1C
InChIInChI=1S/C17H18N6O2S2/c1-9-4-5-12(8-10(9)2)23-17(20-21-22-23)27-11(3)15(25)19-16-13(14(18)24)6-7-26-16/h4-8,11H,1-3H3,(H2,18,24)(H,19,25)/t11-/m1/s1
InChIKeyCITAKZGPJRMXTG-LLVKDONJSA-N
MW402.51 g/mol
LogP2.56
Rot. Bonds6

About 2-[[(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide

2-[[(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide (PubChem CID 9382904) has the molecular formula C17H18N6O2S2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 2-[[(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide
PubChem CID9382904
Molecular FormulaC17H18N6O2S2
Molecular Weight402.51 g/mol
Exact Mass402.09
IUPAC Name2-[[(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide
SMILESCc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2sccc2C(N)=O)cc1C
InChIInChI=1S/C17H18N6O2S2/c1-9-4-5-12(8-10(9)2)23-17(20-21-22-23)27-11(3)15(25)19-16-13(14(18)24)6-7-26-16/h4-8,11H,1-3H3,(H2,18,24)(H,19,25)/t11-/m1/s1
InChIKeyCITAKZGPJRMXTG-LLVKDONJSA-N
XLogP2.56
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,5-dimethylphenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 24500620
(2R)-N-(4-chlorophenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7661558
(2S)-N-(2-chlorophenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9382865
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-fluorophenyl)propanamide
CID 9382876
2-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoylamino]thiophene-3-carboxamide
CID 46639630
(2R)-N-(tert-butylcarbamoyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9382922
(2S)-N-(tert-butylcarbamoyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9382921
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)propan-1-one
CID 78519772
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7534634
(2S)-N-(3-cyanothiophen-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9306742
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7661580
2-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide
CID 46618740

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide (CID 9382904) is 2-[[(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide is Cc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2sccc2C(N)=O)cc1C.
What is the InChIKey of 2-[[(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide?
The InChIKey is CITAKZGPJRMXTG-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18N6O2S2/c1-9-4-5-12(8-10(9)2)23-17(20-21-22-23)27-11(3)15(25)19-16-13(14(18)24)6-7-26-16/h4-8,11H,1-3H3,(H2,18,24)(H,19,25)/t11-/m1/s1.
What are the key properties of 2-[[(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide?
2-[[(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide has a molecular weight of 402.51 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 9382904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).