(2R)-N-carbamoyl-2-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]propanamide

C13H16ClN3O2S — CID 32511223

IUPAC(2R)-N-carbamoyl-2-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]propanamide
SMILESC[C@@H](N[C@H]1CCSc2ccc(Cl)cc21)C(=O)NC(N)=O
InChIInChI=1S/C13H16ClN3O2S/c1-7(12(18)17-13(15)19)16-10-4-5-20-11-3-2-8(14)6-9(10)11/h2-3,6-7,10,16H,4-5H2,1H3,(H3,15,17,18,19)/t7-,10+/m1/s1
InChIKeyFWDWQIXEDYOIEP-XCBNKYQSSA-N
MW313.81 g/mol
LogP2.05
Rot. Bonds3

About (2R)-N-carbamoyl-2-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]propanamide

(2R)-N-carbamoyl-2-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]propanamide (PubChem CID 32511223) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is (2R)-N-carbamoyl-2-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-carbamoyl-2-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]propanamide
PubChem CID32511223
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name(2R)-N-carbamoyl-2-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]propanamide
SMILESC[C@@H](N[C@H]1CCSc2ccc(Cl)cc21)C(=O)NC(N)=O
InChIInChI=1S/C13H16ClN3O2S/c1-7(12(18)17-13(15)19)16-10-4-5-20-11-3-2-8(14)6-9(10)11/h2-3,6-7,10,16H,4-5H2,1H3,(H3,15,17,18,19)/t7-,10+/m1/s1
InChIKeyFWDWQIXEDYOIEP-XCBNKYQSSA-N
XLogP2.05
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-N-carbamoyl-2-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]propanamide with MolForge

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Related Compounds

2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
CID 115575495
6-chloro-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43723344
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N,4-dimethylpentanamide
CID 43792172
6-chloro-N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 113457741
2-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide
CID 43699787
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea
CID 83111726
6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 64629732
6-chloro-N-(2-methylpentan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43786670
3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanamide
CID 43232911
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propane-2-sulfonamide
CID 47371964
3-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylpropanamide;hydrochloride
CID 119696424
3-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2,2-dimethylpropanamide
CID 99821535

Frequently Asked Questions

What is the IUPAC name of (2R)-N-carbamoyl-2-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]propanamide?
The IUPAC name of (2R)-N-carbamoyl-2-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]propanamide (CID 32511223) is (2R)-N-carbamoyl-2-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]propanamide.
What is the SMILES notation for (2R)-N-carbamoyl-2-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]propanamide?
The canonical SMILES for (2R)-N-carbamoyl-2-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]propanamide is C[C@@H](N[C@H]1CCSc2ccc(Cl)cc21)C(=O)NC(N)=O.
What is the InChIKey of (2R)-N-carbamoyl-2-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]propanamide?
The InChIKey is FWDWQIXEDYOIEP-XCBNKYQSSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-7(12(18)17-13(15)19)16-10-4-5-20-11-3-2-8(14)6-9(10)11/h2-3,6-7,10,16H,4-5H2,1H3,(H3,15,17,18,19)/t7-,10+/m1/s1.
What are the key properties of (2R)-N-carbamoyl-2-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]propanamide?
(2R)-N-carbamoyl-2-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]propanamide has a molecular weight of 313.81 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-carbamoyl-2-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]propanamide is sourced from PubChem (CID 32511223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).