3-[(E)-furan-2-ylmethylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C16H15N3O2S — CID 6893501

IUPAC3-[(E)-furan-2-ylmethylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nc2sc3c(c2c(=O)n1/N=C/c1ccco1)CCCC3
InChIInChI=1S/C16H15N3O2S/c1-10-18-15-14(12-6-2-3-7-13(12)22-15)16(20)19(10)17-9-11-5-4-8-21-11/h4-5,8-9H,2-3,6-7H2,1H3/b17-9+
InChIKeyRZFWFLAJJRVMRQ-RQZCQDPDSA-N
MW313.38 g/mol
LogP3.12
Rot. Bonds2

About 3-[(E)-furan-2-ylmethylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[(E)-furan-2-ylmethylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 6893501) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[(E)-furan-2-ylmethylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-furan-2-ylmethylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID6893501
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name3-[(E)-furan-2-ylmethylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1nc2sc3c(c2c(=O)n1/N=C/c1ccco1)CCCC3
InChIInChI=1S/C16H15N3O2S/c1-10-18-15-14(12-6-2-3-7-13(12)22-15)16(20)19(10)17-9-11-5-4-8-21-11/h4-5,8-9H,2-3,6-7H2,1H3/b17-9+
InChIKeyRZFWFLAJJRVMRQ-RQZCQDPDSA-N
XLogP3.12
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-furan-2-ylmethylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-furan-2-ylmethylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 6893501) is 3-[(E)-furan-2-ylmethylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-furan-2-ylmethylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-furan-2-ylmethylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccco1)CCCC3.
What is the InChIKey of 3-[(E)-furan-2-ylmethylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is RZFWFLAJJRVMRQ-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-10-18-15-14(12-6-2-3-7-13(12)22-15)16(20)19(10)17-9-11-5-4-8-21-11/h4-5,8-9H,2-3,6-7H2,1H3/b17-9+.
What are the key properties of 3-[(E)-furan-2-ylmethylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(E)-furan-2-ylmethylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 313.38 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-furan-2-ylmethylideneamino]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6893501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).