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

C16H19NO3S — CID 80743998

IUPAC(E)-3-[3-[(2-methylthiolan-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCC1(CNC(=O)c2cccc(/C=C/C(=O)O)c2)CCCS1
InChIInChI=1S/C16H19NO3S/c1-16(8-3-9-21-16)11-17-15(20)13-5-2-4-12(10-13)6-7-14(18)19/h2,4-7,10H,3,8-9,11H2,1H3,(H,17,20)(H,18,19)/b7-6+
InChIKeyPDNYJQINIYXDPK-VOTSOKGWSA-N
MW305.40 g/mol
LogP2.80
Rot. Bonds5

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

(E)-3-[3-[(2-methylthiolan-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid (PubChem CID 80743998) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is (E)-3-[3-[(2-methylthiolan-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(2-methylthiolan-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
PubChem CID80743998
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name(E)-3-[3-[(2-methylthiolan-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCC1(CNC(=O)c2cccc(/C=C/C(=O)O)c2)CCCS1
InChIInChI=1S/C16H19NO3S/c1-16(8-3-9-21-16)11-17-15(20)13-5-2-4-12(10-13)6-7-14(18)19/h2,4-7,10H,3,8-9,11H2,1H3,(H,17,20)(H,18,19)/b7-6+
InChIKeyPDNYJQINIYXDPK-VOTSOKGWSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid
CID 124592899
(E)-3-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 80743895
3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 113347322
4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80736770
4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80737207
4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80528467
(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231050
3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76906659
(E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 80609823
2-amino-6-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80726810
N-[(2-methylthiolan-2-yl)methyl]thiophene-2-carboxamide
CID 80528767
3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid
CID 120694317

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-methylthiolan-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(2-methylthiolan-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid (CID 80743998) is (E)-3-[3-[(2-methylthiolan-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(2-methylthiolan-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(2-methylthiolan-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid is CC1(CNC(=O)c2cccc(/C=C/C(=O)O)c2)CCCS1.
What is the InChIKey of (E)-3-[3-[(2-methylthiolan-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is PDNYJQINIYXDPK-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-16(8-3-9-21-16)11-17-15(20)13-5-2-4-12(10-13)6-7-14(18)19/h2,4-7,10H,3,8-9,11H2,1H3,(H,17,20)(H,18,19)/b7-6+.
What are the key properties of (E)-3-[3-[(2-methylthiolan-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[(2-methylthiolan-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 305.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-methylthiolan-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 80743998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).