(E)-N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

C24H27N3O3S — CID 46534578

IUPAC(E)-N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
SMILESCCC(C)c1ccc(C(NC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c2cccs2)cc1
InChIInChI=1S/C24H27N3O3S/c1-5-16(2)17-8-10-18(11-9-17)22(20-7-6-14-31-20)25-21(28)13-12-19-15-26(3)24(30)27(4)23(19)29/h6-16,22H,5H2,1-4H3,(H,25,28)/b13-12+
InChIKeyFNFBTVVBMSANTB-OUKQBFOZSA-N
MW437.57 g/mol
LogP3.58
Rot. Bonds7

About (E)-N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

(E)-N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (PubChem CID 46534578) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (E)-N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
PubChem CID46534578
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(E)-N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
SMILESCCC(C)c1ccc(C(NC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c2cccs2)cc1
InChIInChI=1S/C24H27N3O3S/c1-5-16(2)17-8-10-18(11-9-17)22(20-7-6-14-31-20)25-21(28)13-12-19-15-26(3)24(30)27(4)23(19)29/h6-16,22H,5H2,1-4H3,(H,25,28)/b13-12+
InChIKeyFNFBTVVBMSANTB-OUKQBFOZSA-N
XLogP3.58
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[(1S)-2-methyl-1-phenylpropyl]prop-2-enamide
CID 31356770
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide
CID 17491136
1-(4-butan-2-ylphenyl)-N-methyl-1-thiophen-2-ylmethanamine
CID 43393747
(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 46565152
N-[4-[[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]amino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 75867748
(E)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 33087482
N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-(carbamoylamino)benzamide
CID 46534391
N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-4-methylsulfonylbenzamide
CID 46616393
(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 46565118
2-[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 8996916
N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 43050711
2-methylpropyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 14442515

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (CID 46534578) is (E)-N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is CCC(C)c1ccc(C(NC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c2cccs2)cc1.
What is the InChIKey of (E)-N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The InChIKey is FNFBTVVBMSANTB-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-5-16(2)17-8-10-18(11-9-17)22(20-7-6-14-31-20)25-21(28)13-12-19-15-26(3)24(30)27(4)23(19)29/h6-16,22H,5H2,1-4H3,(H,25,28)/b13-12+.
What are the key properties of (E)-N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
(E)-N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide has a molecular weight of 437.57 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 46534578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).