N,N-diethyl-3-hydroxy-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide

C21H29N5O5S3 — CID 173479414

IUPACN,N-diethyl-3-hydroxy-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide
SMILESC=C(C)[C@@H](/N=c1\[nH][s+]([O-])nc1Nc1csc(S(=O)(=O)N(CC)CC)c1O)c1cc(C(C)C)co1
InChIInChI=1S/C21H29N5O5S3/c1-7-26(8-2)34(29,30)21-18(27)15(11-32-21)22-19-20(25-33(28)24-19)23-17(13(5)6)16-9-14(10-31-16)12(3)4/h9-12,17,27H,5,7-8H2,1-4,6H3,(H,22,24)(H,23,25)/t17-,33?/m1/s1
InChIKeyUUSGESLVEGSRBO-VAEGFVRCSA-N
MW527.69 g/mol
LogP4.61
Rot. Bonds10

About N,N-diethyl-3-hydroxy-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide

N,N-diethyl-3-hydroxy-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide (PubChem CID 173479414) has the molecular formula C21H29N5O5S3 and a molecular weight of 527.69 g/mol. Its IUPAC name is N,N-diethyl-3-hydroxy-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-hydroxy-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide
PubChem CID173479414
Molecular FormulaC21H29N5O5S3
Molecular Weight527.69 g/mol
Exact Mass527.13
IUPAC NameN,N-diethyl-3-hydroxy-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide
SMILESC=C(C)[C@@H](/N=c1\[nH][s+]([O-])nc1Nc1csc(S(=O)(=O)N(CC)CC)c1O)c1cc(C(C)C)co1
InChIInChI=1S/C21H29N5O5S3/c1-7-26(8-2)34(29,30)21-18(27)15(11-32-21)22-19-20(25-33(28)24-19)23-17(13(5)6)16-9-14(10-31-16)12(3)4/h9-12,17,27H,5,7-8H2,1-4,6H3,(H,22,24)(H,23,25)/t17-,33?/m1/s1
InChIKeyUUSGESLVEGSRBO-VAEGFVRCSA-N
XLogP4.61
TPSA146.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-hydroxy-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide?
The IUPAC name of N,N-diethyl-3-hydroxy-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide (CID 173479414) is N,N-diethyl-3-hydroxy-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide.
What is the SMILES notation for N,N-diethyl-3-hydroxy-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide?
The canonical SMILES for N,N-diethyl-3-hydroxy-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide is C=C(C)[C@@H](/N=c1\[nH][s+]([O-])nc1Nc1csc(S(=O)(=O)N(CC)CC)c1O)c1cc(C(C)C)co1.
What is the InChIKey of N,N-diethyl-3-hydroxy-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide?
The InChIKey is UUSGESLVEGSRBO-VAEGFVRCSA-N. The full InChI is InChI=1S/C21H29N5O5S3/c1-7-26(8-2)34(29,30)21-18(27)15(11-32-21)22-19-20(25-33(28)24-19)23-17(13(5)6)16-9-14(10-31-16)12(3)4/h9-12,17,27H,5,7-8H2,1-4,6H3,(H,22,24)(H,23,25)/t17-,33?/m1/s1.
What are the key properties of N,N-diethyl-3-hydroxy-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide?
N,N-diethyl-3-hydroxy-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide has a molecular weight of 527.69 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-hydroxy-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide is sourced from PubChem (CID 173479414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).