2-(dipropoxymethylideneamino)-N-propylthiophene-3-carboxamide;2-propoxy-3-propylthieno[2,3-d]pyrimidin-4-one

C27H40N4O5S2 — CID 160803869

IUPAC2-(dipropoxymethylideneamino)-N-propylthiophene-3-carboxamide;2-propoxy-3-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCNC(=O)c1ccsc1N=C(OCCC)OCCC.CCCOc1nc2sccc2c(=O)n1CCC
InChIInChI=1S/C15H24N2O3S.C12H16N2O2S/c1-4-8-16-13(18)12-7-11-21-14(12)17-15(19-9-5-2)20-10-6-3;1-3-6-14-11(15)9-5-8-17-10(9)13-12(14)16-7-4-2/h7,11H,4-6,8-10H2,1-3H3,(H,16,18);5,8H,3-4,6-7H2,1-2H3
InChIKeySDKVUUVRXSGOFK-UHFFFAOYSA-N
MW564.77 g/mol
LogP6.39
Rot. Bonds13

About 2-(dipropoxymethylideneamino)-N-propylthiophene-3-carboxamide;2-propoxy-3-propylthieno[2,3-d]pyrimidin-4-one

2-(dipropoxymethylideneamino)-N-propylthiophene-3-carboxamide;2-propoxy-3-propylthieno[2,3-d]pyrimidin-4-one (PubChem CID 160803869) has the molecular formula C27H40N4O5S2 and a molecular weight of 564.77 g/mol. Its IUPAC name is 2-(dipropoxymethylideneamino)-N-propylthiophene-3-carboxamide;2-propoxy-3-propylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(dipropoxymethylideneamino)-N-propylthiophene-3-carboxamide;2-propoxy-3-propylthieno[2,3-d]pyrimidin-4-one
PubChem CID160803869
Molecular FormulaC27H40N4O5S2
Molecular Weight564.77 g/mol
Exact Mass564.24
IUPAC Name2-(dipropoxymethylideneamino)-N-propylthiophene-3-carboxamide;2-propoxy-3-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCNC(=O)c1ccsc1N=C(OCCC)OCCC.CCCOc1nc2sccc2c(=O)n1CCC
InChIInChI=1S/C15H24N2O3S.C12H16N2O2S/c1-4-8-16-13(18)12-7-11-21-14(12)17-15(19-9-5-2)20-10-6-3;1-3-6-14-11(15)9-5-8-17-10(9)13-12(14)16-7-4-2/h7,11H,4-6,8-10H2,1-3H3,(H,16,18);5,8H,3-4,6-7H2,1-2H3
InChIKeySDKVUUVRXSGOFK-UHFFFAOYSA-N
XLogP6.39
TPSA104.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dipropoxymethylideneamino)-N-propylthiophene-3-carboxamide;2-propoxy-3-propylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(dipropoxymethylideneamino)-N-propylthiophene-3-carboxamide;2-propoxy-3-propylthieno[2,3-d]pyrimidin-4-one (CID 160803869) is 2-(dipropoxymethylideneamino)-N-propylthiophene-3-carboxamide;2-propoxy-3-propylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(dipropoxymethylideneamino)-N-propylthiophene-3-carboxamide;2-propoxy-3-propylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(dipropoxymethylideneamino)-N-propylthiophene-3-carboxamide;2-propoxy-3-propylthieno[2,3-d]pyrimidin-4-one is CCCNC(=O)c1ccsc1N=C(OCCC)OCCC.CCCOc1nc2sccc2c(=O)n1CCC.
What is the InChIKey of 2-(dipropoxymethylideneamino)-N-propylthiophene-3-carboxamide;2-propoxy-3-propylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is SDKVUUVRXSGOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S.C12H16N2O2S/c1-4-8-16-13(18)12-7-11-21-14(12)17-15(19-9-5-2)20-10-6-3;1-3-6-14-11(15)9-5-8-17-10(9)13-12(14)16-7-4-2/h7,11H,4-6,8-10H2,1-3H3,(H,16,18);5,8H,3-4,6-7H2,1-2H3.
What are the key properties of 2-(dipropoxymethylideneamino)-N-propylthiophene-3-carboxamide;2-propoxy-3-propylthieno[2,3-d]pyrimidin-4-one?
2-(dipropoxymethylideneamino)-N-propylthiophene-3-carboxamide;2-propoxy-3-propylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 564.77 g/mol, XLogP of 6.39, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dipropoxymethylideneamino)-N-propylthiophene-3-carboxamide;2-propoxy-3-propylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 160803869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).