(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide

C12H17NO4S — CID 107847318

IUPAC(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1/C=C/C(=O)NC(CO)(CO)CO
InChIInChI=1S/C12H17NO4S/c1-9-4-5-18-10(9)2-3-11(17)13-12(6-14,7-15)8-16/h2-5,14-16H,6-8H2,1H3,(H,13,17)/b3-2+
InChIKeyGGALGOJMJDMTRZ-NSCUHMNNSA-N
MW271.34 g/mol
LogP-0.10
Rot. Bonds6

About (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide

(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 107847318) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
PubChem CID107847318
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1/C=C/C(=O)NC(CO)(CO)CO
InChIInChI=1S/C12H17NO4S/c1-9-4-5-18-10(9)2-3-11(17)13-12(6-14,7-15)8-16/h2-5,14-16H,6-8H2,1H3,(H,13,17)/b3-2+
InChIKeyGGALGOJMJDMTRZ-NSCUHMNNSA-N
XLogP-0.10
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-methylbutan-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 2388133
3,3,3-Trifluoro-2-methyl-2-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]propanoic acid
CID 79795139
(3E,4Z)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-ethylidene-2-methyl-6-(thiophene-2-carbonyl)hepta-4,6-dienamide
CID 137506087
N-(2-methylbutan-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 5033507
methyl 2-methyl-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate
CID 40051565
3-hydroxy-2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]propanoic acid
CID 43171583
(E)-N-(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 43388956
(E)-N-(1-hydroxy-2-methylpropan-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 43416613
(E)-N-(3-hydroxypropyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 43417774
(E)-N-(1-hydroxybutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 43418090
(E)-N-(2-hydroxypropyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 43418445
(E)-N-(1-hydroxypropan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 43419180

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 107847318) is (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide is Cc1ccsc1/C=C/C(=O)NC(CO)(CO)CO.
What is the InChIKey of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is GGALGOJMJDMTRZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-9-4-5-18-10(9)2-3-11(17)13-12(6-14,7-15)8-16/h2-5,14-16H,6-8H2,1H3,(H,13,17)/b3-2+.
What are the key properties of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 271.34 g/mol, XLogP of -0.10, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 107847318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).