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

C30H32N2O3S — CID 57396632

IUPAC5-benzyl-3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(/C=C/Cn2c(=O)[nH]c3sc4c(c3c2=O)C(Cc2ccccc2)CC(C(C)C)C4)cc1
InChIInChI=1S/C30H32N2O3S/c1-19(2)22-17-23(16-21-8-5-4-6-9-21)26-25(18-22)36-28-27(26)29(33)32(30(34)31-28)15-7-10-20-11-13-24(35-3)14-12-20/h4-14,19,22-23H,15-18H2,1-3H3,(H,31,34)/b10-7+
InChIKeyLWWOSENCZYQNJO-JXMROGBWSA-N
MW500.66 g/mol
LogP6.02
Rot. Bonds7

About 5-benzyl-3-[(E)-3-(4-methoxyphenyl)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-methoxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 57396632) has the molecular formula C30H32N2O3S and a molecular weight of 500.66 g/mol. Its IUPAC name is 5-benzyl-3-[(E)-3-(4-methoxyphenyl)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-methoxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
PubChem CID57396632
Molecular FormulaC30H32N2O3S
Molecular Weight500.66 g/mol
Exact Mass500.21
IUPAC Name5-benzyl-3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(/C=C/Cn2c(=O)[nH]c3sc4c(c3c2=O)C(Cc2ccccc2)CC(C(C)C)C4)cc1
InChIInChI=1S/C30H32N2O3S/c1-19(2)22-17-23(16-21-8-5-4-6-9-21)26-25(18-22)36-28-27(26)29(33)32(30(34)31-28)15-7-10-20-11-13-24(35-3)14-12-20/h4-14,19,22-23H,15-18H2,1-3H3,(H,31,34)/b10-7+
InChIKeyLWWOSENCZYQNJO-JXMROGBWSA-N
XLogP6.02
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-benzyl-3-[(E)-3-(4-methoxyphenyl)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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Related Compounds

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3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-6-methyl-5-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
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ethyl 3-(4-methoxybenzoyl)-2-[(2-phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[(E)-3-(4-methoxyphenyl)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-methoxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (CID 57396632) is 5-benzyl-3-[(E)-3-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)prop-2-enyl]-7-propan-2-yl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is COc1ccc(/C=C/Cn2c(=O)[nH]c3sc4c(c3c2=O)C(Cc2ccccc2)CC(C(C)C)C4)cc1.
What is the InChIKey of 5-benzyl-3-[(E)-3-(4-methoxyphenyl)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 LWWOSENCZYQNJO-JXMROGBWSA-N. The full InChI is InChI=1S/C30H32N2O3S/c1-19(2)22-17-23(16-21-8-5-4-6-9-21)26-25(18-22)36-28-27(26)29(33)32(30(34)31-28)15-7-10-20-11-13-24(35-3)14-12-20/h4-14,19,22-23H,15-18H2,1-3H3,(H,31,34)/b10-7+.
What are the key properties of 5-benzyl-3-[(E)-3-(4-methoxyphenyl)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-methoxyphenyl)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 500.66 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[(E)-3-(4-methoxyphenyl)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 57396632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).