2-chloro-N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]acetamide

C13H14ClN3O3S — CID 828995

IUPAC2-chloro-N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]acetamide
SMILESCc1c(C(=O)N2CCOCC2)sc(NC(=O)CCl)c1C#N
InChIInChI=1S/C13H14ClN3O3S/c1-8-9(7-15)12(16-10(18)6-14)21-11(8)13(19)17-2-4-20-5-3-17/h2-6H2,1H3,(H,16,18)
InChIKeyQPCBVLYEOLANFM-UHFFFAOYSA-N
MW327.79 g/mol
LogP1.58
Rot. Bonds3

About 2-chloro-N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]acetamide

2-chloro-N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]acetamide (PubChem CID 828995) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is 2-chloro-N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]acetamide
PubChem CID828995
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name2-chloro-N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]acetamide
SMILESCc1c(C(=O)N2CCOCC2)sc(NC(=O)CCl)c1C#N
InChIInChI=1S/C13H14ClN3O3S/c1-8-9(7-15)12(16-10(18)6-14)21-11(8)13(19)17-2-4-20-5-3-17/h2-6H2,1H3,(H,16,18)
InChIKeyQPCBVLYEOLANFM-UHFFFAOYSA-N
XLogP1.58
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-Cyano-4-methyl-5-(morpholine-4-carbonyl)-thiophen-2-yl]-isobutyramide
CID 828996
N-[3-Cyano-4-methyl-5-(piperidine-1-carbonyl)-thiophen-2-yl]-isobutyramide
CID 654813
Ethyl {[3-cyano-4-methyl-5-(morpholin-4-ylcarbonyl)thien-2-yl]amino}(oxo)acetate
CID 3141694
N-[5-(N,N-diethylcarbamoyl)-3-cyano-4-methyl(2-thienyl)]-2-methylpropanamide
CID 829009
Ethyl 2-[[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]amino]-2-oxoacetate
CID 3141652
N-[3-cyano-4-methyl-5-(piperidylcarbonyl)(2-thienyl)]cyclopropylcarboxamide
CID 650633
N-[3-Cyano-4-methyl-5-(piperidine-1-carbonyl)-thiophen-2-yl]-propionamide
CID 655573
N-[3-Cyano-4-methyl-5-(1-piperidinylcarbonyl)-2-thienyl]-2,3,3,3-tetrafluoro-2-methoxypropanamide
CID 558866
N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 1826749
(2R)-N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-2,3,3,3-tetrafluoro-2-methoxypropanamide
CID 1825910
(2S)-N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-2,3,3,3-tetrafluoro-2-methoxypropanamide
CID 1825911
N-[3-cyano-4-methyl-5-(morpholin-4-ylcarbonyl)thien-2-yl]cyclopropanecarboxamide
CID 829007

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]acetamide?
The IUPAC name of 2-chloro-N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]acetamide (CID 828995) is 2-chloro-N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]acetamide?
The canonical SMILES for 2-chloro-N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]acetamide is Cc1c(C(=O)N2CCOCC2)sc(NC(=O)CCl)c1C#N.
What is the InChIKey of 2-chloro-N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]acetamide?
The InChIKey is QPCBVLYEOLANFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S/c1-8-9(7-15)12(16-10(18)6-14)21-11(8)13(19)17-2-4-20-5-3-17/h2-6H2,1H3,(H,16,18).
What are the key properties of 2-chloro-N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]acetamide?
2-chloro-N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]acetamide has a molecular weight of 327.79 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]acetamide is sourced from PubChem (CID 828995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).