(E)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]-3-pyridinyl]amino]-1-(4-methylphenyl)prop-2-en-1-one

C28H30N2O5S — CID 145244703

IUPAC(E)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]-3-pyridinyl]amino]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(/C=C/SCc2cnc(OC)c(N/C=C/C(=O)c3ccc(C)cc3)c2)c(OC)c1
InChIInChI=1S/C28H30N2O5S/c1-19-6-8-21(9-7-19)25(31)10-12-29-24-14-20(17-30-28(24)35-5)18-36-13-11-23-26(33-3)15-22(32-2)16-27(23)34-4/h6-17,29H,18H2,1-5H3/b12-10+,13-11+
InChIKeyGVYMPYQXEKVWQO-DCIPZJNNSA-N
MW506.62 g/mol
LogP6.14
Rot. Bonds12

About (E)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]-3-pyridinyl]amino]-1-(4-methylphenyl)prop-2-en-1-one

(E)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]-3-pyridinyl]amino]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 145244703) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is (E)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]-3-pyridinyl]amino]-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]-3-pyridinyl]amino]-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID145244703
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC Name(E)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]-3-pyridinyl]amino]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(/C=C/SCc2cnc(OC)c(N/C=C/C(=O)c3ccc(C)cc3)c2)c(OC)c1
InChIInChI=1S/C28H30N2O5S/c1-19-6-8-21(9-7-19)25(31)10-12-29-24-14-20(17-30-28(24)35-5)18-36-13-11-23-26(33-3)15-22(32-2)16-27(23)34-4/h6-17,29H,18H2,1-5H3/b12-10+,13-11+
InChIKeyGVYMPYQXEKVWQO-DCIPZJNNSA-N
XLogP6.14
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]-3-pyridinyl]amino]-1-(4-methylphenyl)prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-naphthalen-2-ylprop-2-en-1-one
CID 126519340
ethyl (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-enoate
CID 139417283
(Z)-1-(2-chloro-3,4,5-trimethoxyphenyl)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-en-1-one
CID 126519477
(E)-1-(3,4-dimethoxyphenyl)-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]prop-2-en-1-one
CID 126519311
(Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 126519288
(E)-1-(4-chlorophenyl)-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]prop-2-en-1-one
CID 126519354
2-methoxy-4-[2-(2,4,6-trimethoxyphenyl)ethenylsulfanylmethyl]phenol
CID 69119347
methyl (E)-4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobut-2-enoate
CID 126519336
(Z)-3-[[5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxy-3-pyridinyl]amino]-1-piperazin-1-ylprop-2-en-1-one
CID 126559020
3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 818487
(E)-N-[3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide
CID 126519291
(E)-N-[3-[[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide
CID 126519478

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]-3-pyridinyl]amino]-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]-3-pyridinyl]amino]-1-(4-methylphenyl)prop-2-en-1-one (CID 145244703) is (E)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]-3-pyridinyl]amino]-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]-3-pyridinyl]amino]-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]-3-pyridinyl]amino]-1-(4-methylphenyl)prop-2-en-1-one is COc1cc(OC)c(/C=C/SCc2cnc(OC)c(N/C=C/C(=O)c3ccc(C)cc3)c2)c(OC)c1.
What is the InChIKey of (E)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]-3-pyridinyl]amino]-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is GVYMPYQXEKVWQO-DCIPZJNNSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-19-6-8-21(9-7-19)25(31)10-12-29-24-14-20(17-30-28(24)35-5)18-36-13-11-23-26(33-3)15-22(32-2)16-27(23)34-4/h6-17,29H,18H2,1-5H3/b12-10+,13-11+.
What are the key properties of (E)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]-3-pyridinyl]amino]-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]-3-pyridinyl]amino]-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 506.62 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]-3-pyridinyl]amino]-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 145244703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).