(E)-3-[5-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanylmethyl]thiophen-3-yl]prop-2-enoic acid

C15H18O4S2 — CID 107778095

IUPAC(E)-3-[5-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
SMILESCOC(=O)CC1(CSCc2cc(/C=C/C(=O)O)cs2)CC1
InChIInChI=1S/C15H18O4S2/c1-19-14(18)7-15(4-5-15)10-20-9-12-6-11(8-21-12)2-3-13(16)17/h2-3,6,8H,4-5,7,9-10H2,1H3,(H,16,17)/b3-2+
InChIKeyYLXSZAQQMWDCRF-NSCUHMNNSA-N
MW326.44 g/mol
LogP3.42
Rot. Bonds8

About (E)-3-[5-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanylmethyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[5-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanylmethyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 107778095) has the molecular formula C15H18O4S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (E)-3-[5-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanylmethyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID107778095
Molecular FormulaC15H18O4S2
Molecular Weight326.44 g/mol
Exact Mass326.06
IUPAC Name(E)-3-[5-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
SMILESCOC(=O)CC1(CSCc2cc(/C=C/C(=O)O)cs2)CC1
InChIInChI=1S/C15H18O4S2/c1-19-14(18)7-15(4-5-15)10-20-9-12-6-11(8-21-12)2-3-13(16)17/h2-3,6,8H,4-5,7,9-10H2,1H3,(H,16,17)/b3-2+
InChIKeyYLXSZAQQMWDCRF-NSCUHMNNSA-N
XLogP3.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanylmethyl]thiophen-3-yl]prop-2-enoic acid (CID 107778095) is (E)-3-[5-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanylmethyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanylmethyl]thiophen-3-yl]prop-2-enoic acid is COC(=O)CC1(CSCc2cc(/C=C/C(=O)O)cs2)CC1.
What is the InChIKey of (E)-3-[5-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is YLXSZAQQMWDCRF-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H18O4S2/c1-19-14(18)7-15(4-5-15)10-20-9-12-6-11(8-21-12)2-3-13(16)17/h2-3,6,8H,4-5,7,9-10H2,1H3,(H,16,17)/b3-2+.
What are the key properties of (E)-3-[5-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[5-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanylmethyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 326.44 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanylmethyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 107778095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).