N-[(2S)-2-cyanopropyl]-N-cyclopropyl-5-iodothiophene-3-carboxamide

C12H13IN2OS — CID 97087107

IUPACN-[(2S)-2-cyanopropyl]-N-cyclopropyl-5-iodothiophene-3-carboxamide
SMILESC[C@H](C#N)CN(C(=O)c1csc(I)c1)C1CC1
InChIInChI=1S/C12H13IN2OS/c1-8(5-14)6-15(10-2-3-10)12(16)9-4-11(13)17-7-9/h4,7-8,10H,2-3,6H2,1H3/t8-/m1/s1
InChIKeyPUEDOJJGQOAQHT-MRVPVSSYSA-N
MW360.22 g/mol
LogP3.12
Rot. Bonds4

About N-[(2S)-2-cyanopropyl]-N-cyclopropyl-5-iodothiophene-3-carboxamide

N-[(2S)-2-cyanopropyl]-N-cyclopropyl-5-iodothiophene-3-carboxamide (PubChem CID 97087107) has the molecular formula C12H13IN2OS and a molecular weight of 360.22 g/mol. Its IUPAC name is N-[(2S)-2-cyanopropyl]-N-cyclopropyl-5-iodothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-cyanopropyl]-N-cyclopropyl-5-iodothiophene-3-carboxamide
PubChem CID97087107
Molecular FormulaC12H13IN2OS
Molecular Weight360.22 g/mol
Exact Mass359.98
IUPAC NameN-[(2S)-2-cyanopropyl]-N-cyclopropyl-5-iodothiophene-3-carboxamide
SMILESC[C@H](C#N)CN(C(=O)c1csc(I)c1)C1CC1
InChIInChI=1S/C12H13IN2OS/c1-8(5-14)6-15(10-2-3-10)12(16)9-4-11(13)17-7-9/h4,7-8,10H,2-3,6H2,1H3/t8-/m1/s1
InChIKeyPUEDOJJGQOAQHT-MRVPVSSYSA-N
XLogP3.12
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethylthiophene-3-carboxamide
CID 11389776
N-[(2S)-3,3-dimethylbutan-2-yl]-N-methylthiophene-3-carboxamide
CID 93610688
N-tert-butyl-N-(3-methylbut-2-enyl)thiophene-3-carboxamide
CID 86016929
N-tert-butyl-N-prop-2-enylthiophene-3-carboxamide
CID 86016933
N-[(E)-but-2-enyl]-N-tert-butylthiophene-3-carboxamide
CID 101363653
N,N-diethyl-2-iodothiophene-3-carboxamide
CID 134967126
5-iodo-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
CID 53599202
N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
CID 72113541
5-iodo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
CID 78948349
5-iodo-N-methyl-N-(3,3,3-trifluoropropyl)thiophene-3-carboxamide
CID 78948359
N-ethyl-5-iodo-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
CID 78948396
N-butyl-5-iodo-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
CID 78948459

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyanopropyl]-N-cyclopropyl-5-iodothiophene-3-carboxamide?
The IUPAC name of N-[(2S)-2-cyanopropyl]-N-cyclopropyl-5-iodothiophene-3-carboxamide (CID 97087107) is N-[(2S)-2-cyanopropyl]-N-cyclopropyl-5-iodothiophene-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-cyanopropyl]-N-cyclopropyl-5-iodothiophene-3-carboxamide?
The canonical SMILES for N-[(2S)-2-cyanopropyl]-N-cyclopropyl-5-iodothiophene-3-carboxamide is C[C@H](C#N)CN(C(=O)c1csc(I)c1)C1CC1.
What is the InChIKey of N-[(2S)-2-cyanopropyl]-N-cyclopropyl-5-iodothiophene-3-carboxamide?
The InChIKey is PUEDOJJGQOAQHT-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13IN2OS/c1-8(5-14)6-15(10-2-3-10)12(16)9-4-11(13)17-7-9/h4,7-8,10H,2-3,6H2,1H3/t8-/m1/s1.
What are the key properties of N-[(2S)-2-cyanopropyl]-N-cyclopropyl-5-iodothiophene-3-carboxamide?
N-[(2S)-2-cyanopropyl]-N-cyclopropyl-5-iodothiophene-3-carboxamide has a molecular weight of 360.22 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyanopropyl]-N-cyclopropyl-5-iodothiophene-3-carboxamide is sourced from PubChem (CID 97087107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).