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-cyclopropyl-N-ethyl-5-iodothiophene-3-carboxamide
CID 78948757
N-cyclopentyl-N-ethyl-5-iodothiophene-3-carboxamide
CID 78948393
N-cyclopropyl-5-iodo-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
CID 78948676
N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-5-iodothiophene-3-carboxamide
CID 79683756
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-iodothiophene-3-carboxamide
CID 78948953
3-[cyclopropyl-(5-methylsulfonylthiophene-3-carbonyl)amino]-2-methylpropanoic acid
CID 120689446
N-(cyanomethyl)-N-ethyl-5-iodothiophene-3-carboxamide
CID 78948475
5-iodo-N-(2-methylpropyl)-N-pentan-3-ylthiophene-3-carboxamide
CID 79693520
2-[(5-iodothiophene-3-carbonyl)-propan-2-ylamino]acetic acid
CID 79685739
N-(1-bromopropan-2-yl)-5-iodo-N-methylthiophene-3-carboxamide
CID 104556113
5-iodo-N-methyl-N-piperidin-4-ylthiophene-3-carboxamide;hydrochloride
CID 119441879
methyl 3-[(5-iodothiophene-3-carbonyl)-methylamino]-2-methylpropanoate
CID 78950585

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).