N-[2,5-dimethoxy-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide

C22H21N5O5S2 — CID 646878

IUPACN-[2,5-dimethoxy-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide
SMILESCOc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CSc1nnc(-c2cccs2)n1C
InChIInChI=1S/C22H21N5O5S2/c1-27-20(18-7-5-9-33-18)25-26-22(27)34-12-19(28)23-13-10-17(31-3)14(11-16(13)30-2)24-21(29)15-6-4-8-32-15/h4-11H,12H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyAYJQUGPZFQTYSP-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.14
Rot. Bonds9

About N-[2,5-dimethoxy-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide

N-[2,5-dimethoxy-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide (PubChem CID 646878) has the molecular formula C22H21N5O5S2 and a molecular weight of 499.57 g/mol. Its IUPAC name is N-[2,5-dimethoxy-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2,5-dimethoxy-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide
PubChem CID646878
Molecular FormulaC22H21N5O5S2
Molecular Weight499.57 g/mol
Exact Mass499.10
IUPAC NameN-[2,5-dimethoxy-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide
SMILESCOc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CSc1nnc(-c2cccs2)n1C
InChIInChI=1S/C22H21N5O5S2/c1-27-20(18-7-5-9-33-18)25-26-22(27)34-12-19(28)23-13-10-17(31-3)14(11-16(13)30-2)24-21(29)15-6-4-8-32-15/h4-11H,12H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyAYJQUGPZFQTYSP-UHFFFAOYSA-N
XLogP4.14
TPSA120.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethoxy-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[2,5-dimethoxy-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide (CID 646878) is N-[2,5-dimethoxy-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[2,5-dimethoxy-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[2,5-dimethoxy-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide is COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CSc1nnc(-c2cccs2)n1C.
What is the InChIKey of N-[2,5-dimethoxy-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide?
The InChIKey is AYJQUGPZFQTYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S2/c1-27-20(18-7-5-9-33-18)25-26-22(27)34-12-19(28)23-13-10-17(31-3)14(11-16(13)30-2)24-21(29)15-6-4-8-32-15/h4-11H,12H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of N-[2,5-dimethoxy-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide?
N-[2,5-dimethoxy-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethoxy-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 646878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).