(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide

C30H36N4O8S2 — CID 118401102

IUPAC(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide
SMILESC/C(=C(/C#N)S(=O)(=O)NC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)s1
InChIInChI=1S/C30H36N4O8S2/c1-18(26(16-31)44(39,40)33-17-23-27(35)28(36)29(37)30(38)42-23)24-6-7-25(43-24)21-3-2-20-15-22(5-4-19(20)14-21)32-8-9-34-10-12-41-13-11-34/h2-7,14-15,23,27-30,32-33,35-38H,8-13,17H2,1H3/b26-18+/t23-,27-,28+,29-,30?/m1/s1
InChIKeyFCJZSVXEPBHQLG-RVRVWIOMSA-N
MW644.77 g/mol
LogP1.29
Rot. Bonds10

About (E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide

(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide (PubChem CID 118401102) has the molecular formula C30H36N4O8S2 and a molecular weight of 644.77 g/mol. Its IUPAC name is (E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide
PubChem CID118401102
Molecular FormulaC30H36N4O8S2
Molecular Weight644.77 g/mol
Exact Mass644.20
IUPAC Name(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide
SMILESC/C(=C(/C#N)S(=O)(=O)NC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)s1
InChIInChI=1S/C30H36N4O8S2/c1-18(26(16-31)44(39,40)33-17-23-27(35)28(36)29(37)30(38)42-23)24-6-7-25(43-24)21-3-2-20-15-22(5-4-19(20)14-21)32-8-9-34-10-12-41-13-11-34/h2-7,14-15,23,27-30,32-33,35-38H,8-13,17H2,1H3/b26-18+/t23-,27-,28+,29-,30?/m1/s1
InChIKeyFCJZSVXEPBHQLG-RVRVWIOMSA-N
XLogP1.29
TPSA184.61 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 51.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide?
The IUPAC name of (E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide (CID 118401102) is (E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide.
What is the SMILES notation for (E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide?
The canonical SMILES for (E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide is C/C(=C(/C#N)S(=O)(=O)NC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)s1.
What is the InChIKey of (E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide?
The InChIKey is FCJZSVXEPBHQLG-RVRVWIOMSA-N. The full InChI is InChI=1S/C30H36N4O8S2/c1-18(26(16-31)44(39,40)33-17-23-27(35)28(36)29(37)30(38)42-23)24-6-7-25(43-24)21-3-2-20-15-22(5-4-19(20)14-21)32-8-9-34-10-12-41-13-11-34/h2-7,14-15,23,27-30,32-33,35-38H,8-13,17H2,1H3/b26-18+/t23-,27-,28+,29-,30?/m1/s1.
What are the key properties of (E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide?
(E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide has a molecular weight of 644.77 g/mol, XLogP of 1.29, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-2-[5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide is sourced from PubChem (CID 118401102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).