N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-3,4,5-trimethoxybenzamide

C21H23N3O6S — CID 1131505

IUPACN-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2sc(C(=O)N3CCOCC3)c(C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C21H23N3O6S/c1-12-14(11-22)20(31-18(12)21(26)24-5-7-30-8-6-24)23-19(25)13-9-15(27-2)17(29-4)16(10-13)28-3/h9-10H,5-8H2,1-4H3,(H,23,25)
InChIKeyRFEALDNKUDGETD-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.68
Rot. Bonds6

About N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-3,4,5-trimethoxybenzamide

N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 1131505) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID1131505
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC NameN-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2sc(C(=O)N3CCOCC3)c(C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C21H23N3O6S/c1-12-14(11-22)20(31-18(12)21(26)24-5-7-30-8-6-24)23-19(25)13-9-15(27-2)17(29-4)16(10-13)28-3/h9-10H,5-8H2,1-4H3,(H,23,25)
InChIKeyRFEALDNKUDGETD-UHFFFAOYSA-N
XLogP2.68
TPSA110.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-3,4,5-trimethoxybenzamide (CID 1131505) is N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2sc(C(=O)N3CCOCC3)c(C)c2C#N)cc(OC)c1OC.
What is the InChIKey of N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is RFEALDNKUDGETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-12-14(11-22)20(31-18(12)21(26)24-5-7-30-8-6-24)23-19(25)13-9-15(27-2)17(29-4)16(10-13)28-3/h9-10H,5-8H2,1-4H3,(H,23,25).
What are the key properties of N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-3,4,5-trimethoxybenzamide?
N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 445.50 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 1131505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).