(E)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C22H23NO5S2 — CID 121133837

IUPAC(E)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2ccc(C(O)c3ccsc3)s2)cc(OC)c1OC
InChIInChI=1S/C22H23NO5S2/c1-26-17-10-14(11-18(27-2)22(17)28-3)4-7-20(24)23-12-16-5-6-19(30-16)21(25)15-8-9-29-13-15/h4-11,13,21,25H,12H2,1-3H3,(H,23,24)/b7-4+
InChIKeyBODBZMTUSCASCO-QPJJXVBHSA-N
MW445.56 g/mol
LogP4.25
Rot. Bonds9

About (E)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 121133837) has the molecular formula C22H23NO5S2 and a molecular weight of 445.56 g/mol. Its IUPAC name is (E)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID121133837
Molecular FormulaC22H23NO5S2
Molecular Weight445.56 g/mol
Exact Mass445.10
IUPAC Name(E)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2ccc(C(O)c3ccsc3)s2)cc(OC)c1OC
InChIInChI=1S/C22H23NO5S2/c1-26-17-10-14(11-18(27-2)22(17)28-3)4-7-20(24)23-12-16-5-6-19(30-16)21(25)15-8-9-29-13-15/h4-11,13,21,25H,12H2,1-3H3,(H,23,24)/b7-4+
InChIKeyBODBZMTUSCASCO-QPJJXVBHSA-N
XLogP4.25
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 121132169
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009
(E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 95983427
(E)-N-[(2R)-2-(4-hydroxyphenyl)-2-methoxyethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 11165109
(E)-N-(1-hydroxypropan-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 5355806
N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3488907
3-(5-chlorothiophen-2-yl)-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 75445911
(E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 11223344
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2826371
(E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 27676534
1-(2,6-difluorophenyl)-3-[[5-[(S)-hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]urea
CID 99882742
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 121133913

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 121133837) is (E)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCc2ccc(C(O)c3ccsc3)s2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is BODBZMTUSCASCO-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H23NO5S2/c1-26-17-10-14(11-18(27-2)22(17)28-3)4-7-20(24)23-12-16-5-6-19(30-16)21(25)15-8-9-29-13-15/h4-11,13,21,25H,12H2,1-3H3,(H,23,24)/b7-4+.
What are the key properties of (E)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 445.56 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 121133837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).