4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one

C20H20N4O3S — CID 46693934

IUPAC4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nnnn3Cc3ccco3)c2cc1C(C)C
InChIInChI=1S/C20H20N4O3S/c1-12(2)16-9-17-14(8-19(25)27-18(17)7-13(16)3)11-28-20-21-22-23-24(20)10-15-5-4-6-26-15/h4-9,12H,10-11H2,1-3H3
InChIKeyXVDDHRPLIRZETB-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.14
Rot. Bonds6

About 4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one

4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 46693934) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
PubChem CID46693934
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nnnn3Cc3ccco3)c2cc1C(C)C
InChIInChI=1S/C20H20N4O3S/c1-12(2)16-9-17-14(8-19(25)27-18(17)7-13(16)3)11-28-20-21-22-23-24(20)10-15-5-4-6-26-15/h4-9,12H,10-11H2,1-3H3
InChIKeyXVDDHRPLIRZETB-UHFFFAOYSA-N
XLogP4.14
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(furan-2-ylmethyl)-5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propanamide
CID 46510869
1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 166196899
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 30194935
2-(furan-2-yl)ethyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium
CID 9264240
3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 35861513
4-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 3380296
6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 7816366
4-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 27093780
4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 3447481
4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8919865
5-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 42140787
6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7465426

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 46693934) is 4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one is Cc1cc2oc(=O)cc(CSc3nnnn3Cc3ccco3)c2cc1C(C)C.
What is the InChIKey of 4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?
The InChIKey is XVDDHRPLIRZETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-12(2)16-9-17-14(8-19(25)27-18(17)7-13(16)3)11-28-20-21-22-23-24(20)10-15-5-4-6-26-15/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?
4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 396.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 46693934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).