N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide

C15H13ClN4O4S — CID 171819032

IUPACN-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide
SMILESCOc1c(C)cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc1=O
InChIInChI=1S/C15H13ClN4O4S/c1-7-6-9(24-14(22)11(7)23-3)12(21)17-15-19-18-13(25-15)10-8(16)4-5-20(10)2/h4-6H,1-3H3,(H,17,19,21)
InChIKeySBUWZXKRXVOMIM-UHFFFAOYSA-N
MW380.81 g/mol
LogP2.72
Rot. Bonds4

About N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide

N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide (PubChem CID 171819032) has the molecular formula C15H13ClN4O4S and a molecular weight of 380.81 g/mol. Its IUPAC name is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide
PubChem CID171819032
Molecular FormulaC15H13ClN4O4S
Molecular Weight380.81 g/mol
Exact Mass380.03
IUPAC NameN-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide
SMILESCOc1c(C)cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc1=O
InChIInChI=1S/C15H13ClN4O4S/c1-7-6-9(24-14(22)11(7)23-3)12(21)17-15-19-18-13(25-15)10-8(16)4-5-20(10)2/h4-6H,1-3H3,(H,17,19,21)
InChIKeySBUWZXKRXVOMIM-UHFFFAOYSA-N
XLogP2.72
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide?
The IUPAC name of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide (CID 171819032) is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide.
What is the SMILES notation for N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide?
The canonical SMILES for N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide is COc1c(C)cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc1=O.
What is the InChIKey of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide?
The InChIKey is SBUWZXKRXVOMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O4S/c1-7-6-9(24-14(22)11(7)23-3)12(21)17-15-19-18-13(25-15)10-8(16)4-5-20(10)2/h4-6H,1-3H3,(H,17,19,21).
What are the key properties of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide?
N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide has a molecular weight of 380.81 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-methyl-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171819032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).