N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]heptanediamide

C20H23N5O3S — CID 118715740

IUPACN'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]heptanediamide
SMILESCc1ccc(Nc2ncnc3sc(NC(=O)CCCCCC(=O)NO)cc23)cc1
InChIInChI=1S/C20H23N5O3S/c1-13-7-9-14(10-8-13)23-19-15-11-18(29-20(15)22-12-21-19)24-16(26)5-3-2-4-6-17(27)25-28/h7-12,28H,2-6H2,1H3,(H,24,26)(H,25,27)(H,21,22,23)
InChIKeyDNYZBTWQVHVQBS-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.14
Rot. Bonds9

About N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]heptanediamide

N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]heptanediamide (PubChem CID 118715740) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]heptanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]heptanediamide
PubChem CID118715740
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC NameN'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]heptanediamide
SMILESCc1ccc(Nc2ncnc3sc(NC(=O)CCCCCC(=O)NO)cc23)cc1
InChIInChI=1S/C20H23N5O3S/c1-13-7-9-14(10-8-13)23-19-15-11-18(29-20(15)22-12-21-19)24-16(26)5-3-2-4-6-17(27)25-28/h7-12,28H,2-6H2,1H3,(H,24,26)(H,25,27)(H,21,22,23)
InChIKeyDNYZBTWQVHVQBS-UHFFFAOYSA-N
XLogP4.14
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]heptanediamide?
The IUPAC name of N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]heptanediamide (CID 118715740) is N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]heptanediamide.
What is the SMILES notation for N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]heptanediamide?
The canonical SMILES for N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]heptanediamide is Cc1ccc(Nc2ncnc3sc(NC(=O)CCCCCC(=O)NO)cc23)cc1.
What is the InChIKey of N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]heptanediamide?
The InChIKey is DNYZBTWQVHVQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-13-7-9-14(10-8-13)23-19-15-11-18(29-20(15)22-12-21-19)24-16(26)5-3-2-4-6-17(27)25-28/h7-12,28H,2-6H2,1H3,(H,24,26)(H,25,27)(H,21,22,23).
What are the key properties of N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]heptanediamide?
N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]heptanediamide has a molecular weight of 413.50 g/mol, XLogP of 4.14, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]heptanediamide is sourced from PubChem (CID 118715740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).