N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylacetamide

C14H14ClN3OS — CID 39726216

IUPACN-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylacetamide
SMILESO=C(Cn1cccn1)N[C@H]1CCSc2ccc(Cl)cc21
InChIInChI=1S/C14H14ClN3OS/c15-10-2-3-13-11(8-10)12(4-7-20-13)17-14(19)9-18-6-1-5-16-18/h1-3,5-6,8,12H,4,7,9H2,(H,17,19)/t12-/m0/s1
InChIKeyDGFZTRNGVLBBQC-LBPRGKRZSA-N
MW307.81 g/mol
LogP2.89
Rot. Bonds3

About N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylacetamide

N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylacetamide (PubChem CID 39726216) has the molecular formula C14H14ClN3OS and a molecular weight of 307.81 g/mol. Its IUPAC name is N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound NameN-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylacetamide
PubChem CID39726216
Molecular FormulaC14H14ClN3OS
Molecular Weight307.81 g/mol
Exact Mass307.05
IUPAC NameN-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylacetamide
SMILESO=C(Cn1cccn1)N[C@H]1CCSc2ccc(Cl)cc21
InChIInChI=1S/C14H14ClN3OS/c15-10-2-3-13-11(8-10)12(4-7-20-13)17-14(19)9-18-6-1-5-16-18/h1-3,5-6,8,12H,4,7,9H2,(H,17,19)/t12-/m0/s1
InChIKeyDGFZTRNGVLBBQC-LBPRGKRZSA-N
XLogP2.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylpropanamide
CID 35750945
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(methylamino)acetamide;hydrochloride
CID 119696427
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 46656521
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide
CID 43045487
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-4-carboxamide
CID 17479306
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 71898087
6-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide
CID 43709288
2-(butan-2-ylamino)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 60853386
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2,2,2-trifluoroacetamide
CID 62492313
(E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-thiophen-2-ylprop-2-enamide
CID 42921909
3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
CID 120608399
5-bromo-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]pyridine-3-carboxamide
CID 25400960

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylacetamide?
The IUPAC name of N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylacetamide (CID 39726216) is N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylacetamide.
What is the SMILES notation for N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylacetamide?
The canonical SMILES for N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylacetamide is O=C(Cn1cccn1)N[C@H]1CCSc2ccc(Cl)cc21.
What is the InChIKey of N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylacetamide?
The InChIKey is DGFZTRNGVLBBQC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14ClN3OS/c15-10-2-3-13-11(8-10)12(4-7-20-13)17-14(19)9-18-6-1-5-16-18/h1-3,5-6,8,12H,4,7,9H2,(H,17,19)/t12-/m0/s1.
What are the key properties of N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylacetamide?
N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylacetamide has a molecular weight of 307.81 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 39726216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).