N-[2-[(1-hydroxy-1-methoxy-5-methylhexan-2-yl)amino]-2-oxoethyl]-4H-thieno[3,2-c]chromene-2-carboxamide

C22H28N2O5S — CID 139401484

IUPACN-[2-[(1-hydroxy-1-methoxy-5-methylhexan-2-yl)amino]-2-oxoethyl]-4H-thieno[3,2-c]chromene-2-carboxamide
SMILESCOC(O)C(CCC(C)C)NC(=O)CNC(=O)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C22H28N2O5S/c1-13(2)8-9-16(22(27)28-3)24-19(25)11-23-21(26)18-10-14-12-29-17-7-5-4-6-15(17)20(14)30-18/h4-7,10,13,16,22,27H,8-9,11-12H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyUOUPMOSNYOXOQD-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.92
Rot. Bonds9

About N-[2-[(1-hydroxy-1-methoxy-5-methylhexan-2-yl)amino]-2-oxoethyl]-4H-thieno[3,2-c]chromene-2-carboxamide

N-[2-[(1-hydroxy-1-methoxy-5-methylhexan-2-yl)amino]-2-oxoethyl]-4H-thieno[3,2-c]chromene-2-carboxamide (PubChem CID 139401484) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is N-[2-[(1-hydroxy-1-methoxy-5-methylhexan-2-yl)amino]-2-oxoethyl]-4H-thieno[3,2-c]chromene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(1-hydroxy-1-methoxy-5-methylhexan-2-yl)amino]-2-oxoethyl]-4H-thieno[3,2-c]chromene-2-carboxamide
PubChem CID139401484
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC NameN-[2-[(1-hydroxy-1-methoxy-5-methylhexan-2-yl)amino]-2-oxoethyl]-4H-thieno[3,2-c]chromene-2-carboxamide
SMILESCOC(O)C(CCC(C)C)NC(=O)CNC(=O)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C22H28N2O5S/c1-13(2)8-9-16(22(27)28-3)24-19(25)11-23-21(26)18-10-14-12-29-17-7-5-4-6-15(17)20(14)30-18/h4-7,10,13,16,22,27H,8-9,11-12H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyUOUPMOSNYOXOQD-UHFFFAOYSA-N
XLogP2.92
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-hydroxy-1-methoxy-5-methylhexan-2-yl)amino]-2-oxoethyl]-4H-thieno[3,2-c]chromene-2-carboxamide?
The IUPAC name of N-[2-[(1-hydroxy-1-methoxy-5-methylhexan-2-yl)amino]-2-oxoethyl]-4H-thieno[3,2-c]chromene-2-carboxamide (CID 139401484) is N-[2-[(1-hydroxy-1-methoxy-5-methylhexan-2-yl)amino]-2-oxoethyl]-4H-thieno[3,2-c]chromene-2-carboxamide.
What is the SMILES notation for N-[2-[(1-hydroxy-1-methoxy-5-methylhexan-2-yl)amino]-2-oxoethyl]-4H-thieno[3,2-c]chromene-2-carboxamide?
The canonical SMILES for N-[2-[(1-hydroxy-1-methoxy-5-methylhexan-2-yl)amino]-2-oxoethyl]-4H-thieno[3,2-c]chromene-2-carboxamide is COC(O)C(CCC(C)C)NC(=O)CNC(=O)c1cc2c(s1)-c1ccccc1OC2.
What is the InChIKey of N-[2-[(1-hydroxy-1-methoxy-5-methylhexan-2-yl)amino]-2-oxoethyl]-4H-thieno[3,2-c]chromene-2-carboxamide?
The InChIKey is UOUPMOSNYOXOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-13(2)8-9-16(22(27)28-3)24-19(25)11-23-21(26)18-10-14-12-29-17-7-5-4-6-15(17)20(14)30-18/h4-7,10,13,16,22,27H,8-9,11-12H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of N-[2-[(1-hydroxy-1-methoxy-5-methylhexan-2-yl)amino]-2-oxoethyl]-4H-thieno[3,2-c]chromene-2-carboxamide?
N-[2-[(1-hydroxy-1-methoxy-5-methylhexan-2-yl)amino]-2-oxoethyl]-4H-thieno[3,2-c]chromene-2-carboxamide has a molecular weight of 432.54 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-hydroxy-1-methoxy-5-methylhexan-2-yl)amino]-2-oxoethyl]-4H-thieno[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 139401484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).