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

C28H31N3O8S2 — CID 118401183

IUPAC(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-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(N4CCOCC4)ccc3c2)s1
InChIInChI=1S/C28H31N3O8S2/c1-16(24(14-29)41(36,37)30-15-21-25(32)26(33)27(34)28(35)39-21)22-6-7-23(40-22)19-3-2-18-13-20(5-4-17(18)12-19)31-8-10-38-11-9-31/h2-7,12-13,21,25-28,30,32-35H,8-11,15H2,1H3/b24-16+/t21-,25-,26+,27-,28?/m1/s1
InChIKeyAXRJVZZSPSWBSK-ZLUFOQFLSA-N
MW601.70 g/mol
LogP1.38
Rot. Bonds7

About (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-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-morpholin-4-ylnaphthalen-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 118401183) has the molecular formula C28H31N3O8S2 and a molecular weight of 601.70 g/mol. Its IUPAC name is (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-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-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide
PubChem CID118401183
Molecular FormulaC28H31N3O8S2
Molecular Weight601.70 g/mol
Exact Mass601.16
IUPAC Name(E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-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(N4CCOCC4)ccc3c2)s1
InChIInChI=1S/C28H31N3O8S2/c1-16(24(14-29)41(36,37)30-15-21-25(32)26(33)27(34)28(35)39-21)22-6-7-23(40-22)19-3-2-18-13-20(5-4-17(18)12-19)31-8-10-38-11-9-31/h2-7,12-13,21,25-28,30,32-35H,8-11,15H2,1H3/b24-16+/t21-,25-,26+,27-,28?/m1/s1
InChIKeyAXRJVZZSPSWBSK-ZLUFOQFLSA-N
XLogP1.38
TPSA172.58 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-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-morpholin-4-ylnaphthalen-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-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]prop-1-ene-1-sulfonamide (CID 118401183) is (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-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-morpholin-4-ylnaphthalen-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-morpholin-4-ylnaphthalen-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(N4CCOCC4)ccc3c2)s1.
What is the InChIKey of (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-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 AXRJVZZSPSWBSK-ZLUFOQFLSA-N. The full InChI is InChI=1S/C28H31N3O8S2/c1-16(24(14-29)41(36,37)30-15-21-25(32)26(33)27(34)28(35)39-21)22-6-7-23(40-22)19-3-2-18-13-20(5-4-17(18)12-19)31-8-10-38-11-9-31/h2-7,12-13,21,25-28,30,32-35H,8-11,15H2,1H3/b24-16+/t21-,25-,26+,27-,28?/m1/s1.
What are the key properties of (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-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-morpholin-4-ylnaphthalen-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 601.70 g/mol, XLogP of 1.38, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-2-[5-(6-morpholin-4-ylnaphthalen-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 118401183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).