5-benzyl-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

C29H30N2O3S — CID 57393129

IUPAC5-benzyl-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)C1Cc2sc3[nH]c(=O)n(C/C=C/c4ccc(O)cc4)c(=O)c3c2C(Cc2ccccc2)C1
InChIInChI=1S/C29H30N2O3S/c1-18(2)21-16-22(15-20-7-4-3-5-8-20)25-24(17-21)35-27-26(25)28(33)31(29(34)30-27)14-6-9-19-10-12-23(32)13-11-19/h3-13,18,21-22,32H,14-17H2,1-2H3,(H,30,34)/b9-6+
InChIKeyBGXKMMJXBFMQLU-RMKNXTFCSA-N
MW486.64 g/mol
LogP5.72
Rot. Bonds6

About 5-benzyl-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

5-benzyl-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 57393129) has the molecular formula C29H30N2O3S and a molecular weight of 486.64 g/mol. Its IUPAC name is 5-benzyl-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-benzyl-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
PubChem CID57393129
Molecular FormulaC29H30N2O3S
Molecular Weight486.64 g/mol
Exact Mass486.20
IUPAC Name5-benzyl-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)C1Cc2sc3[nH]c(=O)n(C/C=C/c4ccc(O)cc4)c(=O)c3c2C(Cc2ccccc2)C1
InChIInChI=1S/C29H30N2O3S/c1-18(2)21-16-22(15-20-7-4-3-5-8-20)25-24(17-21)35-27-26(25)28(33)31(29(34)30-27)14-6-9-19-10-12-23(32)13-11-19/h3-13,18,21-22,32H,14-17H2,1-2H3,(H,30,34)/b9-6+
InChIKeyBGXKMMJXBFMQLU-RMKNXTFCSA-N
XLogP5.72
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-benzyl-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-benzyl-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (CID 57393129) is 5-benzyl-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-benzyl-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-benzyl-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is CC(C)C1Cc2sc3[nH]c(=O)n(C/C=C/c4ccc(O)cc4)c(=O)c3c2C(Cc2ccccc2)C1.
What is the InChIKey of 5-benzyl-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is BGXKMMJXBFMQLU-RMKNXTFCSA-N. The full InChI is InChI=1S/C29H30N2O3S/c1-18(2)21-16-22(15-20-7-4-3-5-8-20)25-24(17-21)35-27-26(25)28(33)31(29(34)30-27)14-6-9-19-10-12-23(32)13-11-19/h3-13,18,21-22,32H,14-17H2,1-2H3,(H,30,34)/b9-6+.
What are the key properties of 5-benzyl-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
5-benzyl-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 486.64 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 57393129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).