4a-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2-methyl-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-3-amine

C20H21ClN4O2S2 — CID 130394875

IUPAC4a-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2-methyl-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-3-amine
SMILESCOc1cccc2cc(-c3cc(Cl)c(C45CCOCC4SN(C)C(N)=N5)s3)[nH]c12
InChIInChI=1S/C20H21ClN4O2S2/c1-25-19(22)24-20(6-7-27-10-16(20)29-25)18-12(21)9-15(28-18)13-8-11-4-3-5-14(26-2)17(11)23-13/h3-5,8-9,16,23H,6-7,10H2,1-2H3,(H2,22,24)
InChIKeyFKNCUCMVVPTLMS-UHFFFAOYSA-N
MW449.00 g/mol
LogP4.45
Rot. Bonds3

About 4a-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2-methyl-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-3-amine

4a-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2-methyl-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-3-amine (PubChem CID 130394875) has the molecular formula C20H21ClN4O2S2 and a molecular weight of 449.00 g/mol. Its IUPAC name is 4a-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2-methyl-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-3-amine.

Molecular Properties

Compound Name4a-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2-methyl-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-3-amine
PubChem CID130394875
Molecular FormulaC20H21ClN4O2S2
Molecular Weight449.00 g/mol
Exact Mass448.08
IUPAC Name4a-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2-methyl-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-3-amine
SMILESCOc1cccc2cc(-c3cc(Cl)c(C45CCOCC4SN(C)C(N)=N5)s3)[nH]c12
InChIInChI=1S/C20H21ClN4O2S2/c1-25-19(22)24-20(6-7-27-10-16(20)29-25)18-12(21)9-15(28-18)13-8-11-4-3-5-14(26-2)17(11)23-13/h3-5,8-9,16,23H,6-7,10H2,1-2H3,(H2,22,24)
InChIKeyFKNCUCMVVPTLMS-UHFFFAOYSA-N
XLogP4.45
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4a-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2-methyl-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-3-amine?
The IUPAC name of 4a-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2-methyl-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-3-amine (CID 130394875) is 4a-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2-methyl-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-3-amine.
What is the SMILES notation for 4a-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2-methyl-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-3-amine?
The canonical SMILES for 4a-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2-methyl-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-3-amine is COc1cccc2cc(-c3cc(Cl)c(C45CCOCC4SN(C)C(N)=N5)s3)[nH]c12.
What is the InChIKey of 4a-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2-methyl-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-3-amine?
The InChIKey is FKNCUCMVVPTLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S2/c1-25-19(22)24-20(6-7-27-10-16(20)29-25)18-12(21)9-15(28-18)13-8-11-4-3-5-14(26-2)17(11)23-13/h3-5,8-9,16,23H,6-7,10H2,1-2H3,(H2,22,24).
What are the key properties of 4a-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2-methyl-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-3-amine?
4a-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2-methyl-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-3-amine has a molecular weight of 449.00 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2-methyl-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-3-amine is sourced from PubChem (CID 130394875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).