N-[2-[[4-(4-aminocyclohexyl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide

C27H29N3O3S — CID 118913675

IUPACN-[2-[[4-(4-aminocyclohexyl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide
SMILESCn1c(C(=O)Nc2ccccc2COc2ccc(OC3CCC(N)CC3)cc2)cc2sccc21
InChIInChI=1S/C27H29N3O3S/c1-30-24-14-15-34-26(24)16-25(30)27(31)29-23-5-3-2-4-18(23)17-32-20-10-12-22(13-11-20)33-21-8-6-19(28)7-9-21/h2-5,10-16,19,21H,6-9,17,28H2,1H3,(H,29,31)
InChIKeyVQDWAJLSYJGIDH-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.72
Rot. Bonds7

About N-[2-[[4-(4-aminocyclohexyl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide

N-[2-[[4-(4-aminocyclohexyl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 118913675) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[2-[[4-(4-aminocyclohexyl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(4-aminocyclohexyl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide
PubChem CID118913675
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC NameN-[2-[[4-(4-aminocyclohexyl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide
SMILESCn1c(C(=O)Nc2ccccc2COc2ccc(OC3CCC(N)CC3)cc2)cc2sccc21
InChIInChI=1S/C27H29N3O3S/c1-30-24-14-15-34-26(24)16-25(30)27(31)29-23-5-3-2-4-18(23)17-32-20-10-12-22(13-11-20)33-21-8-6-19(28)7-9-21/h2-5,10-16,19,21H,6-9,17,28H2,1H3,(H,29,31)
InChIKeyVQDWAJLSYJGIDH-UHFFFAOYSA-N
XLogP5.72
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-aminocyclohexyl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-[2-[[4-(4-aminocyclohexyl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide (CID 118913675) is N-[2-[[4-(4-aminocyclohexyl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-[2-[[4-(4-aminocyclohexyl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-[2-[[4-(4-aminocyclohexyl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide is Cn1c(C(=O)Nc2ccccc2COc2ccc(OC3CCC(N)CC3)cc2)cc2sccc21.
What is the InChIKey of N-[2-[[4-(4-aminocyclohexyl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is VQDWAJLSYJGIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-30-24-14-15-34-26(24)16-25(30)27(31)29-23-5-3-2-4-18(23)17-32-20-10-12-22(13-11-20)33-21-8-6-19(28)7-9-21/h2-5,10-16,19,21H,6-9,17,28H2,1H3,(H,29,31).
What are the key properties of N-[2-[[4-(4-aminocyclohexyl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide?
N-[2-[[4-(4-aminocyclohexyl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 475.61 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(4-aminocyclohexyl)oxyphenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 118913675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).