4-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]thiomorpholine-3-carboxylic acid

C13H15N3O3S2 — CID 82906580

IUPAC4-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]thiomorpholine-3-carboxylic acid
SMILESN#Cc1ccsc1NC(=O)CCN1CCSCC1C(=O)O
InChIInChI=1S/C13H15N3O3S2/c14-7-9-2-5-21-12(9)15-11(17)1-3-16-4-6-20-8-10(16)13(18)19/h2,5,10H,1,3-4,6,8H2,(H,15,17)(H,18,19)
InChIKeyPETNIPLCCJDRHF-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.45
Rot. Bonds5

About 4-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]thiomorpholine-3-carboxylic acid

4-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]thiomorpholine-3-carboxylic acid (PubChem CID 82906580) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 4-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]thiomorpholine-3-carboxylic acid
PubChem CID82906580
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Name4-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]thiomorpholine-3-carboxylic acid
SMILESN#Cc1ccsc1NC(=O)CCN1CCSCC1C(=O)O
InChIInChI=1S/C13H15N3O3S2/c14-7-9-2-5-21-12(9)15-11(17)1-3-16-4-6-20-8-10(16)13(18)19/h2,5,10H,1,3-4,6,8H2,(H,15,17)(H,18,19)
InChIKeyPETNIPLCCJDRHF-UHFFFAOYSA-N
XLogP1.45
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyanothiophen-2-yl)-3-[(2R)-2-methylpiperazin-1-yl]propanamide
CID 82761956
1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441838
3-(4-acetylpiperazin-1-yl)-N-(3-cyanothiophen-2-yl)propanamide
CID 8904188
4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82905658
3-(4-benzylpiperazin-1-yl)-N-(3-cyanothiophen-2-yl)propanamide
CID 43001145
N-(3-cyanothiophen-2-yl)-3-[3-(methylamino)pyrrolidin-1-yl]propanamide
CID 115300684
4-[(3-cyano-2-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid
CID 107118842
N-(3-cyanothiophen-2-yl)-3-(1,4-diazepan-1-yl)propanamide
CID 43340948
3-(4-acetyl-1,4-diazepan-1-yl)-N-(3-cyanothiophen-2-yl)propanamide
CID 34927459
N-(3-cyanothiophen-2-yl)-3-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]propanamide
CID 95602435
3-(4-amino-3-methylpiperidin-1-yl)-N-(3-cyanothiophen-2-yl)propanamide
CID 79867752
1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63032930

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]thiomorpholine-3-carboxylic acid (CID 82906580) is 4-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]thiomorpholine-3-carboxylic acid is N#Cc1ccsc1NC(=O)CCN1CCSCC1C(=O)O.
What is the InChIKey of 4-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]thiomorpholine-3-carboxylic acid?
The InChIKey is PETNIPLCCJDRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c14-7-9-2-5-21-12(9)15-11(17)1-3-16-4-6-20-8-10(16)13(18)19/h2,5,10H,1,3-4,6,8H2,(H,15,17)(H,18,19).
What are the key properties of 4-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]thiomorpholine-3-carboxylic acid?
4-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]thiomorpholine-3-carboxylic acid has a molecular weight of 325.42 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82906580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).