1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylthieno[3,2-d]pyrimidine-2,4-dione

C18H18N2O4S — CID 66502625

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylthieno[3,2-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2sccc2n(Cc2ccc3c(c2)OCCCO3)c1=O
InChIInChI=1S/C18H18N2O4S/c1-2-19-17(21)16-13(6-9-25-16)20(18(19)22)11-12-4-5-14-15(10-12)24-8-3-7-23-14/h4-6,9-10H,2-3,7-8,11H2,1H3
InChIKeyBIPAOGFDSKHZQR-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.45
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylthieno[3,2-d]pyrimidine-2,4-dione

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylthieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 66502625) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylthieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylthieno[3,2-d]pyrimidine-2,4-dione
PubChem CID66502625
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylthieno[3,2-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2sccc2n(Cc2ccc3c(c2)OCCCO3)c1=O
InChIInChI=1S/C18H18N2O4S/c1-2-19-17(21)16-13(6-9-25-16)20(18(19)22)11-12-4-5-14-15(10-12)24-8-3-7-23-14/h4-6,9-10H,2-3,7-8,11H2,1H3
InChIKeyBIPAOGFDSKHZQR-UHFFFAOYSA-N
XLogP2.45
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 66502624
1-[(2,5-dimethylphenyl)methyl]-3-ethylthieno[3,2-d]pyrimidine-2,4-dione
CID 6486275
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 46923694
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428170
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(3-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428168
3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)quinazoline-2,4-dione
CID 66502699
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[2-(diethylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 15989069
6-bromo-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)quinazoline-2,4-dione
CID 66502730
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 15989111
1-[(4-chlorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 6486350
1-[(3-chlorophenyl)methyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 6486152
1-(cyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 155977207

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylthieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylthieno[3,2-d]pyrimidine-2,4-dione (CID 66502625) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylthieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylthieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylthieno[3,2-d]pyrimidine-2,4-dione is CCn1c(=O)c2sccc2n(Cc2ccc3c(c2)OCCCO3)c1=O.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylthieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is BIPAOGFDSKHZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-2-19-17(21)16-13(6-9-25-16)20(18(19)22)11-12-4-5-14-15(10-12)24-8-3-7-23-14/h4-6,9-10H,2-3,7-8,11H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylthieno[3,2-d]pyrimidine-2,4-dione?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylthieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 358.42 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylthieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 66502625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).