2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C29H32N4O7S — CID 3738763

IUPAC2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1cc(C2NC(=O)c3c(sc4c3CCC(C(C)(C)CC)C4)N2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C29H32N4O7S/c1-5-29(3,4)17-8-10-19-24(14-17)41-28-25(19)27(34)30-26(31-28)16-7-11-22(23(13-16)39-6-2)40-21-12-9-18(32(35)36)15-20(21)33(37)38/h7,9,11-13,15,17,26,31H,5-6,8,10,14H2,1-4H3,(H,30,34)
InChIKeyGGTNJFFKTJXNLZ-UHFFFAOYSA-N
MW580.66 g/mol
LogP7.15
Rot. Bonds9

About 2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3738763) has the molecular formula C29H32N4O7S and a molecular weight of 580.66 g/mol. Its IUPAC name is 2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3738763
Molecular FormulaC29H32N4O7S
Molecular Weight580.66 g/mol
Exact Mass580.20
IUPAC Name2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1cc(C2NC(=O)c3c(sc4c3CCC(C(C)(C)CC)C4)N2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C29H32N4O7S/c1-5-29(3,4)17-8-10-19-24(14-17)41-28-25(19)27(34)30-26(31-28)16-7-11-22(23(13-16)39-6-2)40-21-12-9-18(32(35)36)15-20(21)33(37)38/h7,9,11-13,15,17,26,31H,5-6,8,10,14H2,1-4H3,(H,30,34)
InChIKeyGGTNJFFKTJXNLZ-UHFFFAOYSA-N
XLogP7.15
TPSA145.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3738763) is 2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCOc1cc(C2NC(=O)c3c(sc4c3CCC(C(C)(C)CC)C4)N2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is GGTNJFFKTJXNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O7S/c1-5-29(3,4)17-8-10-19-24(14-17)41-28-25(19)27(34)30-26(31-28)16-7-11-22(23(13-16)39-6-2)40-21-12-9-18(32(35)36)15-20(21)33(37)38/h7,9,11-13,15,17,26,31H,5-6,8,10,14H2,1-4H3,(H,30,34).
What are the key properties of 2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 580.66 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3738763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).