(E)-3-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid

C15H18N2O3S — CID 80743895

IUPAC(E)-3-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCC1(CNC(=O)c2ccncc2/C=C/C(=O)O)CCCS1
InChIInChI=1S/C15H18N2O3S/c1-15(6-2-8-21-15)10-17-14(20)12-5-7-16-9-11(12)3-4-13(18)19/h3-5,7,9H,2,6,8,10H2,1H3,(H,17,20)(H,18,19)/b4-3+
InChIKeyNTSQGSPSUOBUTA-ONEGZZNKSA-N
MW306.39 g/mol
LogP2.19
Rot. Bonds5

About (E)-3-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 80743895) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is (E)-3-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID80743895
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name(E)-3-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCC1(CNC(=O)c2ccncc2/C=C/C(=O)O)CCCS1
InChIInChI=1S/C15H18N2O3S/c1-15(6-2-8-21-15)10-17-14(20)12-5-7-16-9-11(12)3-4-13(18)19/h3-5,7,9H,2,6,8,10H2,1H3,(H,17,20)(H,18,19)/b4-3+
InChIKeyNTSQGSPSUOBUTA-ONEGZZNKSA-N
XLogP2.19
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 80743895) is (E)-3-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is CC1(CNC(=O)c2ccncc2/C=C/C(=O)O)CCCS1.
What is the InChIKey of (E)-3-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is NTSQGSPSUOBUTA-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-15(6-2-8-21-15)10-17-14(20)12-5-7-16-9-11(12)3-4-13(18)19/h3-5,7,9H,2,6,8,10H2,1H3,(H,17,20)(H,18,19)/b4-3+.
What are the key properties of (E)-3-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 306.39 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80743895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).