methyl 5-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanylmethyl]furan-2-carboxylate

C19H17N3O4S — CID 7501534

About methyl 5-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 7501534) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is methyl 5-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanylmethyl]furan-2-carboxylate
• PubChem CID: 7501534
• Molecular Formula: C19H17N3O4S
• Molecular Weight: 383.43 g/mol
• Exact Mass: 383.09
• IUPAC Name: methyl 5-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanylmethyl]furan-2-carboxylate
• SMILES: CCn1c(SCc2ccc(C(=O)OC)o2)nc2c([nH]c3ccccc32)c1=O
• InChI: InChI=1S/C19H17N3O4S/c1-3-22-17(23)16-15(12-6-4-5-7-13(12)20-16)21-19(22)27-10-11-8-9-14(26-11)18(24)25-2/h4-9,20H,3,10H2,1-2H3
• InChIKey: NFIGFXJYWGTSHU-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.43
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanylmethyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanylmethyl]furan-2-carboxylate (CID 7501534) is methyl 5-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanylmethyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanylmethyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanylmethyl]furan-2-carboxylate is CCn1c(SCc2ccc(C(=O)OC)o2)nc2c([nH]c3ccccc32)c1=O.

What is the InChIKey of methyl 5-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanylmethyl]furan-2-carboxylate?

The InChIKey is NFIGFXJYWGTSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-3-22-17(23)16-15(12-6-4-5-7-13(12)20-16)21-19(22)27-10-11-8-9-14(26-11)18(24)25-2/h4-9,20H,3,10H2,1-2H3.

What are the key properties of methyl 5-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanylmethyl]furan-2-carboxylate?

methyl 5-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 383.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 7501534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).